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BENZONITRILE

CAS Number: 100-47-0
EC Number: 202-855-7
Hill Formula:     C7H5N    
Chemical Formula: C6H5CN    
Molar Mass: 103.12 g/mol

Benzonitrile is the chemical compound with the formula C6H5(CN), abbreviated PhCN. 
This aromatic organic compound is a colorless liquid with a sweet bitter almond odour. 
Benzonitrile is mainly used as a precursor to the resin benzoguanamine.

A colorless toxic oily compound C6H5CN of almond-oil odor made by fusing a mixture of sodium cyanide and sodium benzenesulfonate and in other ways and used chiefly as a solvent for synthetic resins.
Benzonitrile was traditionally produced by two-step reactions; first, benzoic acid was made from toluene under liquid phase oxidation, and then, benzoic acid was oxidized with ammonia to produce benzonitrile.

Benzonitrile is a widely utilized as a solvent and an intermediate in industries making drugs, perfumes, dyes, rubber, textiles, resins and specialty lacquers. 
Benzonitrile finds application as a versatile precursor for many derivatives. 
Benzonitrile coordinates with transition metal to form complexes which act as synthetic intermediates.

Benzonitrile, also known as cyanobenzene or phenyl cyanide, belongs to the class of organic compounds known as benzonitriles. 
These are organic compounds containing a benzene bearing a nitrile substituent. 

Organic nitriles decompose into cyanide ions both in vivo and in vitro. 
Benzonitrile is the chemical compound with the formula C6H5(CN), abbreviated PhCN. 

This aromatic organic compound is a colorless liquid with a sweet almond odour. 
Benzonitrile is mainly used as a precursor to the resin benzoguanamine. 
Benzonitrile is a rancid tasting compound and Benzonitrile has been detected, but not quantified, in a few different foods, such as cherry and garden tomato. 

Benzonitrile is a potentially toxic compound to humans. 
Benzonitrile is a useful solvent and a versatile precursor to many derivatives such as benzamides and Diphenylketimine. 
Benzonitrile is produced by ammoxidation of toluene, that is Benzonitrile reaction with ammonia and oxygen (or air) at 400 to 450C (752 to 842 F) 

Solubility of Benzonitrile:
Miscible with common organic solvents. 
Immiscible with water.

Physical Description of Benzonitrile:
Benzonitrile appears as a clear colorless liquid with an almond-like odor. 
Flash point 161°F. 

Denser (at 8.4 lb / gal) than water and slightly soluble in water. 
Used as a specialty solvent and to make other chemicals.

Production of Benzonitrile:
Benzonitrile is prepared by ammoxidation of toluene, that is Benzonitrile reaction with ammonia and oxygen (or air) at 400 to 450 °C (752 to 842 °F).

C6H5CH3 + 3/2 O2 + NH3 → C6H5(CN) + 3 H2O

In the laboratory Benzonitrile can be prepared by the dehydration of benzamide or by the Rosenmund–von Braun reaction using cuprous cyanide or NaCN/DMSO and bromobenzene.

Applications of Benzonitrile:
Benzonitrile is a useful solvent and a versatile precursor to many derivatives. 
Benzonitrile reacts with amines to afford N-substituted benzamides after hydrolysis, Benzonitrile is a precursor to Ph2C=NH (b.p. 151 °C, 8 mm Hg) via reaction with phenylmagnesium bromide followed by hydrolysis.

Benzonitrile can form coordination complexes with late transition metals that are both soluble in organic solvents and conveniently labile, e.g. PdCl2(PhCN)2. 
The benzonitrile ligands are readily displaced by stronger ligands, making benzonitrile complexes useful synthetic intermediates.

Benzonitrile is a widely utilized as a solvent and an intermediate in industries making drugs, perfumes, dyes, rubber, textiles, resins and specialty lacquers. 
Benzonitrile finds application as a versatile precursor for many derivatives. 
Benzonitrile coordinates with transition metal to form complexes which act as synthetic intermediates.

Benzonitrile may be used in the synthesis of organic building blocks such as 2-cyclopentylacetophenone, 4-carbomethoxy-5-methoxy-2-phenyl-1,3-oxazole and 1-phenyl-3,4-dihydro-6,7-methylenedioxyisoquinoline. 
Benzonitrile may also be used as a solvent in the synthesis of bis(trifluoromethyl)diazomethane.

Laboratory uses of Benzonitrile:
Benzonitrile is a useful solvent and a versatile precursor to many derivatives. 

Benzonitrile reacts with amines to afford N-substituted benzamides after hydrolysis.
Benzonitrile is a precursor to diphenylketimine Ph2C=NH (b.p. 151 °C, 8 mm Hg) via reaction with phenylmagnesium bromide followed by methanolysis.

Benzonitrile forms coordination complexes with transition metals that are both soluble in organic solvents and conveniently labile. 
One example is PdCl2(PhCN)2. 
The benzonitrile ligands are readily displaced by stronger ligands, making benzonitrile complexes useful synthetic intermediates.

Uses of Benzonitrile:
Used as a solvent and intermediate in industries making drugs, perfumes, dyes, rubber, textiles, resins, and specialty lacquers.

Flavouring
Fragrance    
Fragrance component    
Perfuming

Industrial processes at risk of exposure:
Textile (Fiber and Fabric Manufacturing)
Plastic Composite Manufacturing

Information on Hazardous Chemicals and Occupational Diseases:
In the synthesis of benzoquoanamine;

As an additive in nickel plating baths;
To separate naphthalene and alkylphthalenes from non-aromatics by azetropic distillation;

As a jet fuel additive;
In cotton bleaching baths;

As a drying additive for acrylic fibers;
Benzonitrile is used to remove titanium tetrachloride and vanadium oxytrichloride from silicon tetrachloride.

Intermediate product for rubber chemicals;
Benzonitrile is a solvent for nitrile rubber, specialty varnishes and many resins and polymers and many anhydrous metallic salts.
Benzonitrile is used in perfumes at a maximum level of 0.2% in the final product.

Industrial uses of Benzonitrile:
Benzonitrile is used as an intermediate for rubber chemicals and as a solvent for nitrile rubber, specialty lacquers, many resins, polymers and for many anhydrous metallic salts. 
Benzonitrile is principally used as an intermediate for benzoguanamine. 

Benzonitrile is also used as an additive in nickel-plating baths, separating naphthalene and alkylnaphthalenes from non-aromatics by azetropic distillation; as jet-fuel additive; in cotton bleaching baths; as a drying additive for acrylic fibers; and in the removal of titanium tetrachloride and vanadium oxychloride from silicon tetrachloride. 
Benzonitrile is also used in perfumes at a maximum level of 0.2% in the final product.

Intermediates

Methods of Manufacturing of Benzonitrile:
Prepared by heating Na benzenesulfonate with NaCN or by adding benzenediazonium chloride solution to a hot aqueous NaCN solution containing CuSO4 and distilling.

From benzoic acid by heating with lead thiocyanate.
The reaction of benzoic acid (or substituted benzoic acid) with urea at 220-240 °C in the presence of a metallic catalyst.
Benzonitrile can be produced in high yield by the vapor-phase catalytic ammoxidation of toluene.

Metabolism/Metabolites of Benzonitrile:
Aromatic cyanides or nitriles can be metabolized by hydrolysis of the cyanide group to give the corresponding carboxylic acid. 
This reaction is only a minor pathway, the major metabolic transformation being aromatic hydroxylation. 
Benzonitrile by hydrolation yields benzamide which by hydrolysis yields benzoic acid and ammonia.

Formulations/Preparations of Benzonitrile:
99.5% min wt/water content of 0.40% max
Grades of purity: Pure, 99+%

Analytic Laboratory Methods of Benzonitrile:
Determination of benzonitrile in aqueous solution by using GLC with flame ionization detector. 
The estimated detection limit is 1 mg/L.

Benzonitrile can be determined by GC/MS using purge-and-trap techniques. 
The determination limit for most compounds by this technique is <10 ppb. 
Recovery and precision measurements demonstrated that the method provided semiquantitative analysis for this volatile hazardous substance.

Occurrence of Benzonitrile:
Benzonitrile is reported to be found in natural cocoa aroma), in milk products, roasted filberts and peanuts and cooked trassi. 
Benzonitrile also has been detected in the thermal decomposition products of flexible polyurethane foam.

Reactivity Profile of Benzonitrile:
The cyano group can be readily hydrolyzed in the presence of mineral acids to produce stable, moderately toxic benzoic acid. 
When heated to decomposition, Benzonitrile emits highly toxic fumes of nitrogen oxides and hydrogen cyanide.

Chemical Reactivity of Benzonitrile:
Reactivity with Water No reaction; Reactivity with Common Materials: Will attack some plastics; Stability During Transport: Stable; Neutralizing Agents for Acids and Caustics: Not pertinent; Polymerization: Not pertinent; Inhibitor of Polymerization: Not pertinent.

Incompatibilities of Benzonitrile:
May form explosive mixture with air. 
Strong acids which can release hydrogen cyanide. 

Incompatible with oxidizers (chlorates, nitrates, peroxides, permanganates, perchlorates, chlorine, bromine, fluorine, etc.); contact may cause fires or explosions. 
Keep away from alkaline materials, strong bases, strong acids, oxoacids, epoxides. 

Nitriles may polymerize in the presence of metals and some metal compounds. 
They are incompatible Benzonitrile 403 with acids; mixing nitriles with strong oxidizing acids can lead to extremely violent reactions. 

Nitriles are generally incompatible with other oxidizing agents such as peroxides and epoxides. 
The combination of bases and nitriles can produce hydrogen cyanide. 
Nitriles are hydrolyzed in both aqueous acid and base to give carboxylic acids (or salts of carboxylic acids). 

These reactions generate heat. 
Peroxides convert nitriles to amides. 
Nitriles can react vigorously with reducing agents. 

Acetonitrile and propionitrile are soluble in water, but nitriles higher than propionitrile have low aqueous solubility. 
They are also insoluble in aqueous acids.

History of Benzonitrile:
Benzonitrile was reported by Hermann Fehling in 1844. 
He found the compound as a product from the thermal dehydration of ammonium benzoate. 

He deduced Benzonitrile structure from the already known analogue reaction of ammonium formate yielding hydrogen cyanide (formonitrile). 
He also coined the name benzonitrile which gave the name to all the group of nitriles.

In 2018, benzonitrile was reported to be detected in the interstellar medium.

Scientists in the early 20th century were rather dubious about the idea that molecules existed within the vacuum of space, free from being bound to stars or planets. 
This could be ascribed to the fact that they were able to rationalize how any molecules in space would be destroyed but not necessarily how they were formed.

However, with advancements in astronomical facilities and laboratory spectroscopy, simple molecular species, carbon chains, complex organic molecules (COMs), fullerenes, and polycyclic aromatic hydrocarbons (PAHs) have been found to be omnipresent in the space environment. 
Molecules have been detected at every stage of stellar evolution and in regions and situations that might seem inhospitable to the formation and survival of chemical bonds.

Amongst these discoveries, the most exciting one might be the detection of benzonitrile, an intriguing organic molecule that helps to chemically link simple carbon-based molecules and truly massive ones like the PAHs. 

Benzonitrile was spotted in an interstellar dust cloud 430 light-years away, known as the Taurus molecular cloud (TMC-1), using a radio telescope. 
Benzonitrile is the first time a specific aromatic molecule has been detected using radio spectroscopy.

Astrochemists have suspected that PAHs were widespread throughout the universe and were estimated to make up about 10% of all interstellar carbon. 
Despite their expected ubiquity, astronomical identification of specific aromatic molecules has been proven elusive until now. 

For instance, bond stretching motions in their infrared spectra are too similar to parse, and many PAHs lack strong polarity. 
This latter point makes signatures in their rotational spectra—typically collected with radio telescopes—difficult to detect. 
This has created a huge impediment in distinguishing one PAH from another.

For these reasons, in order to understand the chemistry of PAHs in interstellar medium, much effort has been centered on modeling the formation of readily detectable small five- and six-membered aromatic rings and their subsequent reactions with smaller hydrocarbons and nitrogen species to produce PAHs. 
Benzonitrile’s lopsided chemical arrangement allowed the chemists to identify nine distinct spikes in the radio spectrum that correspond to the molecule. 
They also could observe the additional effects of nitrogen nuclei on the radio signature.

Although, benzonitrile isn’t strictly a PAH because of the nitrogen Benzonitrile contains as well as the lack of multiple cycles, this molecule is the center of the attention currently because of Benzonitriles strong dipole moment and also because Benzonitrile forms from a reaction between benzene and cyanide, which may be able to help us estimate how much benzene, an aromatic compound, exists in space, as well as other molecules, if we are able to measure benzonitrile.

Benzonitrile is an exciting new discovery not only because Benzonitrile is a precursor to more complex PAHs and the fact that Benzonitrile sheds light on the composition of aromatic material within the interstellar medium — the material that will eventually be incorporated into new stars and planets. 
The detection of benzonitrile in space is also exciting also because Benzonitrile provides a chemical link to the carriers (PAHs) of the unidentified infrared bands. 

The intrinsic infrared emission from PAHs have been deduced as the likely culprit for as-yet unidentified infrared bands – emissions generated by numerous cosmic (galactic and extragalactic sources) sources. 
Hence, this discovery is a vital clue in a 30-year-old mystery: identifying the source of a faint infrared glow that permeates the Milky Way and other galaxies.

First Aid of Benzonitrile:
EYES: First check the victim for contact lenses and remove if present. 
Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. 

Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. 
IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop. 

SKIN: IMMEDIATELY flood affected skin with water while removing and isolating all contaminated clothing. 
Gently wash all affected skin areas thoroughly with soap and water. 
If symptoms such as redness or irritation develop, IMMEDIATELY call a physician and be prepared to transport the victim to a hospital for treatment. 

INHALATION: IMMEDIATELY leave the contaminated area; take deep breaths of fresh air. 
If symptoms (such as wheezing, coughing, shortness of breath, or burning in the mouth, throat, or chest) develop, call a physician and be prepared to transport the victim to a hospital. 

Provide proper respiratory protection to rescuers entering an unknown atmosphere. 
Whenever possible, Self-Contained Breathing Apparatus (SCBA) should be used; if not available, use a level of protection greater than or equal to that advised under Protective Clothing. 

INGESTION: DO NOT INDUCE VOMITING. 
If the victim is conscious and not convulsing, give 1 or 2 glasses of water to dilute the chemical and IMMEDIATELY call a hospital or poison control center. 

Be prepared to transport the victim to a hospital if advised by a physician. 
If the victim is convulsing or unconscious, do not give anything by mouth, ensure that the victim's airway is open and lay the victim on his/her side with the head lower than the body. 

DO NOT INDUCE VOMITING. 
IMMEDIATELY transport the victim to a hospital.

Fire Fighting of Benzonitrile:
SMALL FIRE: Dry chemical, CO2 or water spray. 

LARGE FIRE: Water spray, fog or regular foam. 
Move containers from fire area if you can do Benzonitrile without risk. 

Dike fire-control water for later disposal; do not scatter the material. 
Use water spray or fog; do not use straight streams. 

FIRE INVOLVING TANKS OR CAR/TRAILER LOADS: Fight fire from maximum distance or use unmanned hose holders or monitor nozzles. 
Do not get water inside containers. 

Cool containers with flooding quantities of water until well after fire is out. 
Withdraw immediately in case of rising sound from venting safety devices or discoloration of tank. 

ALWAYS stay away from tanks engulfed in fire. 
For massive fire, use unmanned hose holders or monitor nozzles; if this is impossible, withdraw from area and let fire burn.

Fire Fighting Procedures of Benzonitrile:
Foam, dry chemical, carbon dioxide. 
Water may be ineffective. 

Cool exposed containers with water. 
Wear goggles & self-contained breathing apparatus.

If material on fire or involved in fire: Do not extinguish fire unless flow can be stopped. 
Use water in flooding quantities as fog. 

Solid streams of water may be ineffective. 
Cool all affected containers with flooding quantities of water. 

Apply water from as far a distance as possible. 
Use "alcohol" foam, dry chemical or carbon dioxide.

Evacuation: If fire becomes uncontrollable or container is exposed to direct flame, evacuate for a radius of 1500 feet. 
If material leaking (not on fire), downwind evacuation must be considered.

Suitable extinguishing media: Use water spray, alcohol-resistant foam, dry chemical or carbon dioxide.

Isolation and Evacuation of Benzonitrile:
As an immediate precautionary measure, isolate spill or leak area in all directions for at least 50 meters (150 feet) for liquids and at least 25 meters (75 feet) for solids. 

SPILL: Increase, in the downwind direction, as necessary, the isolation distance shown above. 

FIRE: If tank, rail car or tank truck is involved in a fire, ISOLATE for 800 meters (1/2 mile) in all directions; also, consider initial evacuation for 800 meters (1/2 mile) in all directions. 

Spillage Disposal of Benzonitrile:
Personal protection: chemical protection suit including self-contained breathing apparatus. 
Do NOT let this chemical enter the environment. 

Collect leaking liquid in sealable containers. 
Absorb remaining liquid in sand or inert absorbent. 
Then store and dispose of according to local regulations.

Cleanup Methods of Benzonitrile:
Remove all ignition sources. 
Ventilate area of spill or leak. 

Absorb liquids in vermiculite, dry sand, earth, or a similar material adn deposit in sealed containers. 
Benzonitrile maybe nessary to contain and dispose of this chemical as a hazardous waste.

Personal precautions, protective equipment and emergency procedures: Use personal protective equipment. 
Avoid breathing vapours, mist or gas. 

Ensure adequate ventilation. 
Remove all sources of ignition. 

Beware of vapours accumulating to form explosive concentrations. 
Vapours can accumulate in low areas. 

Environmental precautions: Prevent further leakage or spillage if safe to do so. 
Do not let product enter drains. 

Discharge into the environment must be avoided. 
Methods and materials for containment and cleaning up: Contain spillage, and then collect with an electrically protected vacuum cleaner or by wet-brushing and place in container for disposal according to local regulations. 
Keep in suitable, closed containers for disposal.

Disposal Methods of Benzonitrile:
The most favorable course of action is to use an alternative chemical product with less inherent propensity for occupational harm/injury/toxicity or environmental contamination. 

Recycle any unused portion of the material for Benzonitrile approved use or return Benzonitrile to the manufacturer or supplier. 
Ultimate disposal of the chemical must consider: the material's impact on air quality; potential migration in soil or water; effects on animal and plant life; and conformance with environmental and public health regulations.

Mix with calcium hypochlorite and flush to sewer with water or incinerate.

The following wastewater treatment technology has been investigated for benzonitrile: Concentration process: Biological treatment.

Waste treatment methods. 
Benzonitrile: This combustible material may be burned in a chemical incinerator equipped with an afterburner and scrubber. 

Offer surplus and non-recyclable solutions to a licensed disposal company. 
Contact a licensed professional waste disposal service to dispose of this material. 
Contaminated packaging: Dispose of as unused product.

Wastewater from contaminant suppression, cleaning of protective clothing/equipment, or contaminated sites should be contained and evaluated for subject chemical or decomposition product concentrations. 
Concentrations shall be lower than applicable environmental discharge or disposal criteria. 

Alternatively, pretreatment and/or discharge to a permitted wastewater treatment facility is acceptable only after review by the governing authority and assurance that "pass through" violations will not occur. 
Due consideration shall be given to remediation worker exposure (inhalation, dermal and ingestion) as well as fate during treatment, transfer and disposal. 
If Benzonitrile is not practicable to manage the chemical in this fashion, Benzonitrile must be evaluated in accordance with EPA 40 CFR Part 261, specifically Subpart B, in order to determine the appropriate local, state and federal requirements for disposal.

Preventive Measures of Benzonitrile:
Workers should wash: Immediately when skin becomes contaminated. 

Work clothing should be changed daily: If there is any possibility that the clothing may be contaminated.

Contaminated protective clothing should be segregated in a manner such that there is no direct personal contact by personnel who handle, dispose, or clean the clothing. 
The completeness of the cleaning procedures should be considered before the decontaminated protective clothing is returned for reuse by the workers. 
Contaminated clothing should not be taken home at the end of shift, but should remain at employee's place of work for cleaning.

The scientific literature for the use of contact lenses by industrial workers is inconsistent. 
The benefits or detrimental effects of wearing contact lenses depend not only upon the substance, but also on factors including the form of the substance, characteristics and duration of the exposure, the uses of other eye protection equipment, and the hygiene of the lenses. 

However, there may be individual substances whose irritating or corrosive properties are such that the wearing of contact lenses would be harmful to the eye. 
In those specific cases, contact lenses should not be worn. 
In any event, the usual eye protection equipment should be worn even when contact lenses are in place.

Nonfire Spill Response of Benzonitrile:
ELIMINATE all ignition sources (no smoking, flares, sparks or flames in immediate area). 
Do not touch damaged containers or spilled material unless wearing appropriate protective clothing. 

Stop leak if you can do Benzonitrile without risk. 
Prevent entry into waterways, sewers, basements or confined areas. 

Cover with plastic sheet to prevent spreading. 
Absorb or cover with dry earth, sand or other non-combustible material and transfer to containers. 
DO NOT GET WATER INSIDE CONTAINERS. 

Storage Conditions of Benzonitrile:
Conditions for safe storage, including any incompatibilities: Keep container tightly closed in a dry and well-ventilated place. 

Containers which are opened must be carefully resealed and kept upright to prevent leakage. 
Hygroscopic: Handle and store under inert gas.

Storage of Benzonitrile: 
store in cool, dry place in tightly sealed containers, protected from heat and light. 
store under nitrogen.

Information of Benzonitrile:
CAS number: 100-47-0
EC index number: 608-012-00-3
EC number: 202-855-7
Hill Formula: C₇H₅N
Chemical formula: C₆H₅CN
Molar Mass: 103.12 g/mol
HS Code: 2926 90 70
Quality Level: MQ200

Physicochemical Information of Benzonitrile:
Boiling point: 190 °C (1013 hPa)
Density: 1.00 g/cm3 (20 °C)
Explosion limit: 1.4 - 7.2 %(V)
Flash point: 70 °C
Ignition temperature: 550 °C (experimental)
Melting Point: -13 °C
Vapor pressure: 1 hPa (20 °C)
Solubility: 10 g/l

Identifiers of Benzonitrile:
CAS Number: 100-47-0
3DMet: B01115
ChEBI: CHEBI:27991
ChEMBL: ChEMBL15819
ChemSpider: 7224 
ECHA InfoCard: 100.002.596
EC Number: 202-855-7
KEGG: C09814 
PubChem CID: 7505
RTECS number: DI2450000
UNII: 9V9APP5H5S 
UN number: 2224
CompTox Dashboard (EPA): DTXSID7021491 
InChI: InChI=1S/C7H5N/c8-6-7-4-2-1-3-5-7/h1-5H
Key: JFDZBHWFFUWGJE-UHFFFAOYSA-N 
InChI=1/C7H5N/c8-6-7-4-2-1-3-5-7/h1-5H
Key: JFDZBHWFFUWGJE-UHFFFAOYAY
SMILES: N#Cc1ccccc1

Properties of Benzonitrile:
Chemical formula: C6H5(CN)
Molar mass: 103.12 g/mol
Density: 1.0 g/ml
Melting point: −13 °C (9 °F; 260 K)
Boiling point: 188 to 191 °C (370 to 376 °F; 461 to 464 K)
Solubility in water: <0.5 g/100 ml (22 °C)
Magnetic susceptibility (χ): -65.19·10−6 cm3/mol
Refractive index (nD): 1.5280

Molecular Weight: 103.12
XLogP3: 1.6
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 1
Rotatable Bond Count: 0    
Exact Mass: 103.042199164
Monoisotopic Mass: 103.042199164    
Topological Polar Surface Area: 23.8 Ų
Heavy Atom Count: 8    
Complexity: 103    
Isotope Atom Count: 0
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Covalently-Bonded Unit Count: 1
Compound Is Canonicalized: Yes

Quality Level: 100
Grade: anhydrous
Assay: ≥99%
Form: liquid
Expl. lim.: 0.34-6.3 %
Impurities:
<0.003% water
<0.005% water (100 mL pkg)
Evapn. residue: <0.0003%
Refractive index:n20/D 1.528 (lit.)
bp: 191 °C (lit.)
mp: −13 °C (lit.)
SMILES string: N#Cc1ccccc1
InChI: 1S/C7H5N/c8-6-7-4-2-1-3-5-7/h1-5H
InChI key: JFDZBHWFFUWGJE-UHFFFAOYSA-N

Assay: 95.00 to 100.00
Food Chemicals Codex Listed: No
Melting Point: -14.00 to -12.00 °C. @ 760.00 mm Hg
Boiling Point: 191.00 to 193.00 °C. @ 760.00 mm Hg
Vapor Pressure: 0.768000 mmHg @ 25.00 °C.
Flash Point: 159.00 °F. TCC ( 70.56 °C. )
logP (o/w): 1.560
Shelf Life: 12.00 month(s) or longer if stored properly.

Specifications of Benzonitrile:
Assay (GC, area%): ≥ 99.0 % (a/a)
Density (d 20 °C/ 4 °C): 1.004 - 1.005
Identity (IR): passes test

Chemical Classes of Benzonitrile:
Nitrogen Compounds - Nitriles

Names of Benzonitrile:

Preferred IUPAC name of Benzonitrile:
Benzonitrile

Systematic IUPAC name of Benzonitrile:
Benzenecarbonitrile

Other names of Benzonitrile:
cyanobenzene
phenyl cyanide

Synonyms of Benzonitrile:
BENZONITRILE
100-47-0
Cyanobenzene
Phenyl cyanide
Benzenenitrile
Benzoic acid nitrile
Benzene, cyano-
Benzenecarbonitrile
Phenylcyanide
Fenylkyanid
Fenylkyanid
UNII-9V9APP5H5S
NSC 8039
UN2224
AI3-24184
9V9APP5H5S
C6H5-CN
CHEBI:27991
Benzonitrile
MFCD00001770
DSSTox_CID_1491
DSSTox_RID_76183
DSSTox_GSID_21491
benzonitril
CAS-100-47-0
HSDB 45
CCRIS 3184
EINECS 202-855-7
benzo nitrile
4-cyanobenzene
benzonitrile solvent
WLN: NCR
bmse000284
EC 202-855-7
SCHEMBL6640
MLS002454387
CHEMBL15819
DTXSID7021491
TIMTEC-BB SBB028746
NSC8039
AKOS B004231
Benzonitrile, anhydrous, >=99%
OTAVA-BB 1778585
AKOS 91614
ART-CHEM-BB B004231
HMS3039F17
LABOTEST-BB LTBB001814
ZINC899417
Benzonitrile, for HPLC, 99.9%
NSC-8039
AKOS BBS-00004403
Tox21_201982
Tox21_302979
Benzonitrile, ReagentPlus(R), 99%
STK398186
AKOS000120125
AM10697
AS02370
MCULE-9371683291
UN 2224
NCGC00091747-01
NCGC00091747-02
NCGC00256387-01
NCGC00259531-01
LS-13256
SMR001372003
B0082
FT-0622719
C09814
Q412567
J-000140
F1908-0163
Z1263529746
100-47-0
202-855-7
506893 
Benzonitril
Benzonitrile
Benzonitrile
cyanobenzene
MFCD00001770
phenyl cyanide
13205-50-0 
2102-15-0 
Benzene, cyano-
benzenecarbonitrile
benzenenitrile
benzoic acid nitrile
Benzonitrile-d5
dichloromethylsulfonylmethylbenzene
Fenylkyanid 
Fenylkyanid
Phenylcyanide
WLN: NCR

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