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TEREPHTHALALDEHYDE

CAS Number: 623-27-8
EC Number: 210-784-8
Molecular Formula: C8H6O2
Molecular Weight: 134.13

Terephthalaldehyde is used as an intermediate for the preparation of dyes and fluorescent whitening agents. 
Terephthalaldehyde is used in the synthesis of polyimines by reacting with aliphatic diamines. 
Terephthalaldehyde is used as a precursor for the preparation of paramagnetic microporous polymeric organic frameworks (POFs) through copolymerization with pyrrole, indole, and carbazole.

Application of Terephthalaldehyde:
Terephthalaldehyde can be used as a starting material for:
The synthesis of fused bis-benzoquinoline derivatives on reacting with arylamines and cyclic ketones through one pot three component reaction.

The photochemical synthesis of 5,10-disubstituted[5]helicenes by reacting with benzyl cyanide via Knoevenagel reaction.
The synthesis of a nitronyl nitroxide (NIT) radical with a pyrimidiniumolate unit, which are useful precursors for building molecular magnets.

Terephthalaldehyde is used as an intermediate for the preparation of dyes and fluorescent whitening agents. 
Terephthalaldehyde is used in the synthesis of polyimines by reacting with aliphatic diamines. 
Terephthalaldehyde is used as a precursor for the preparation of paramagnetic microporous polymeric organic frameworks (POFs) through copolymerization with pyrrole, indole, and carbazole.

Uses of Terephthalaldehyde:
Laboratory chemicals, manufacture of substances.
Preservative

General Manufacturing Information of Terephthalaldehyde:
Coal tar pitch (CTP) was modified with p-phthalaldehyde as a cross-linking agent, p-toluenesulfonic acid as a catalyst, and cyclohexane as solvent, to reduce the toxic polycyclic aromatic hydrocarbon content. 
The optimum reaction conditions were obtained as follows: 8% of p-phthalaldehyde, 5% of p-toluenesulfonic acid, reaction temperature 60 °C, and reaction time 4 hr. 

Under the optimum conditions, the reduction rate of the 16 toxic PAHs in CTP achieved 82.75%. 
The physical properties of modified CTP were improved simultaneously. 

The detoxification mechanism was investigated via TG-DTG and FT-IR. 
Terephthalaldehyde was proved that the electrophilic substitution cross-linking reaction took place between PAHs and p-phthalaldehyde, which might significantly contribute to the high reduction rate of the 16 toxic PAHs in CTP.

Ecological Information of Terephthalaldehyde:

Environmental Fate/Exposure Summary:
Terephthalaldehyde's production and use as a laboratory chemical may result in Terephthalaldehyde release to the environment through various waste streams. 
If released to air, an estimated vapor pressure of 4.0X10-3 mm Hg at 25 °C indicates terephthalaldehyde will exist solely as a vapor in the atmosphere. 

Vapor-phase terephthalaldehyde will be degraded in the atmosphere by reaction with photochemically-produced hydroxyl radicals; the half-life for this reaction in air is estimated to be 11 hours. 
Based on structural analogy with o-phthalaldehyde, which has an absorption peak at 297 nm, terephthalaldehyde may be susceptible to direct photolysis by sunlight. 

If released to soil, terephthalaldehyde is expected to have very high mobility based upon an estimated Koc of 10. 
Volatilization from moist soil surfaces is not expected to be an important fate process based upon an estimated Henry's Law constant of 3.4X10-8 atm-cu m/mole. 

Biodegradation data in soil or water were not available. 
If released into water, terephthalaldehyde is not expected to adsorb to suspended solids and sediment based upon the estimated Koc. 

Volatilization from water surfaces is not expected to be an important fate process based upon this compound's estimated Henry's Law constant. 
An estimated BCF of 4 suggests the potential for bioconcentration in aquatic organisms is low. 

Hydrolysis is not expected to be an important environmental fate process since this compound lacks functional groups that hydrolyze under environmental conditions (pH 5 to 9). 
Occupational exposure to terephthalaldehyde may occur through dermal contact with this compound at workplaces where terephthalaldehyde is produced or used. 
Use data indicate that the general population is not likely to be exposed to terephthalaldehyde.

Handling and Storage of Terephthalaldehyde:

Storage Conditions of Terephthalaldehyde:
Keep container tightly closed in a dry and well-ventilated place.

Safety Information of Terephthalaldehyde:
Storage Class Code: 11 - Combustible Solids
WGK: WGK 1
Flash Point(F): 168.8 °F - closed cup
Flash Point(C): 76 °C - closed cup
Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Fire Fighting of Terephthalaldehyde:

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

Advice for firefighters: Wear self contained breathing apparatus for fire fighting if necessary.

Accidental Release Measures of Terephthalaldehyde:

Cleanup Methods of Terephthalaldehyde:
ACCIDENTAL RELEASE MEASURES: Personal precautions, protective equipment and emergency procedures: Avoid dust formation. 
Avoid breathing vapors, mist or gas. 

Environmental precautions: Do not let product enter drains. 
Methods and materials for containment and cleaning up: Sweep up and shovel. 
Keep in suitable, closed containers for disposal.

Disposal Methods of Terephthalaldehyde:
Recycle any unused portion of the material for Terephthalaldehyde approved use or return Terephthalaldehyde to the manufacturer or supplier. 
Ultimate disposal of the chemical must consider: the material's impact on air quality; potential migration in air, soil or water; effects on animal, aquatic and plant life; and conformance with environmental and public health regulations. 
If Terephthalaldehyde is possible or reasonable use an alternative chemical product with less inherent propensity for occupational harm/injury/toxicity or environmental contamination.

Preventive Measures of Terephthalaldehyde:
ACCIDENTAL RELEASE MEASURES: Personal precautions, protective equipment and emergency procedures: Avoid dust formation. 
Avoid breathing vapors, mist or gas. 
Environmental precautions: Do not let product enter drains.

Precautions for safe handling: Provide appropriate exhaust ventilation at places where dust is formed.

Appropriate engineering controls: General industrial hygiene practice.

Gloves must be inspected prior to use. 
Use proper glove removal technique (without touching glove's outer surface) to avoid skin contact with Terephthalaldehyde. 

Dispose of contaminated gloves after use in accordance with applicable laws and good laboratory practices. 
Wash and dry hands.

Local exhaust ventilation should be applied wherever there is an incidence of point source emissions or dispersion of regulated contaminants in the work area. 
Ventilation control of the contaminant as close to Terephthalaldehyde point of generation is both the most economical and safest method to minimize personnel exposure to airborne contaminants. 
Ensure that the local ventilation moves the contaminant away from the worker.

Personal Protective Equipment (PPE):
Eye/face protection: Use equipment for eye protection tested and approved under appropriate government standards such as NIOSH (US) or EN 166(EU).

Skin protection: Handle with gloves.

Body Protection: Choose body protection in relation to Terephthalaldehyde type, to the concentration and amount of dangerous substances, and to the specific work-place.

Respiratory protection: Respiratory protection is not required. 
Where protection from nuisance levels of dusts are desired, use type N95 (US) or type P1 (EN 143) dust masks. 
Use respirators and components tested and approved under appropriate government standards such as NIOSH (US) or CEN (EU).

Antidote and Emergency Treatment of Terephthalaldehyde:
Immediate first aid: Ensure that adequate decontamination has been carried out. 
If patient is not breathing, start artificial respiration, preferably with a demand-valve resuscitator, bag-valve-mask device, or pocket mask, as trained. 

Perform CPR as necessary. 
Immediately flush contaminated eyes with gently flowing water. 

Do not induce vomiting. 
If vomiting occurs, lean patient forward or place on left side (head-down position, if possible) to maintain an open airway and prevent aspiration. 

Keep patient quiet and maintain normal body temperature. 
Obtain medical attention.

Basic treatment: Establish a patent airway (oropharyngeal or nasopharyngeal airway, if needed). 
Suction if necessary. 

Watch for signs of respiratory insufficiency and assist ventilations if necessary. 
Aggressive airway management may be necessary. 

Administer oxygen by nonrebreather mask at 10 to 15 L/min. 
Anticipate seizures and treat if necessary.

Monitor for shock and treat if necessary.

Monitor for pulmonary edema and treat if necessary. 
For eye contamination, flush eyes immediately with water. 

Irrigate each eye continuously with 0.9% saline (NS) during transport.
Do not use emetics. 

For ingestion, rinse mouth and administer 5 mL/kg up to 200 mL of water for dilution if the patient can swallow, has a strong gag reflex, and does not drool. 
Administer activated charcoal.

Advanced treatment: Consider Consider orotracheal or nasotracheal intubation for airway control in the patient who is unconscious, has severe pulmonary edema, or is in severe respiratory distress. 
Intubation should be considered at the first sign of upper airway obstruction caused by edema. 

Positive-pressure ventilation techniques with a bag valve mask device may be beneficial. 
Consider drug therapy for pulmonary edema.

Consider administering a beta agonist such as albuterol for severe bronchospasm.
Use 0.9% saline (NS) or lactated Ringer's (LR) if signs of hypovolemia are present. 

For hypotension with signs of hypovolemia, administer fluid cautiously. 
Consider vasopressors if patient is hypotensive with a normal fluid volume. 

Watch for signs of fluid overload.
Treat seizures with diazepam (Valium) or lorazepam (Ativan).
Use proparacaine hydrochloride to assist eye irrigation.

Properties of Terephthalaldehyde:
Quality Level: 200
Assay: 99%
bp: 245-248 °C (lit.)
mp: 114-116 °C (lit.)
SMILES string: [H]C(=O)c1ccc(cc1)C([H])=O
InChI: 1S/C8H6O2/c9-5-7-1-2-8(6-10)4-3-7/h1-6H
InChI key: KUCOHFSKRZZVRO-UHFFFAOYSA-N

Molecular Weight: 134.13
XLogP3: 0.9
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 2
Rotatable Bond Count: 2
Exact Mass: 134.036779430    
Monoisotopic Mass: 134.036779430
Topological Polar Surface Area: 34.1 Ų
Heavy Atom Count: 10
Complexity: 107
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

Melting Point: 115 °C
Solubility (soluble in): Methanol

Chemical Properties of Terephthalaldehyde:
Formula: C8H6O2
Formula Weight: 134.14
Melting point: 114-117°
Boiling Point: 245°
Flash Point: 76°(168°F)
Density: 1.060
Storage & Sensitivity: 
Air Sensitive. 
Ambient temperatures.
Solubility: Soluble in hot water, alcohol and ether.

Specifications of Terephthalaldehyde:
Appearance: White to Orange to Green powder to crystal
Purity(GC): min. 98.0 %
Melting point: 113.0 to 117.0 °C
Solubility in hot Methanol: almost transparency
Acid Value: max. 3.0

Density: 1.06
Boiling Point: 245°C
Flash Point: 76°C (168°F)
Beilstein: 385863
Quantity: 25g
Solubility Information: Soluble in hot water, alcohol and ether.
Sensitivity: Air Sensitive
Formula Weight: 134.14
Percent Purity: ≥98%
Chemical Name or Material: Terephthalaldehyde

Related Products of Terephthalaldehyde:
2,6-dimethyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine-5,7-dione
6,7-dichloro-2,3-dihydro-1-benzofuran-3-amine hydrochloride
[2-(2,4-dichlorophenyl)phenyl]methanamine
1-(2,6-dichlorophenyl)cyclopropan-1-amine hydrochloride
2-(3,4-dichlorophenyl)-2,2-difluoroacetonitrile

Synonyms of Terephthalaldehyde:
TEREPHTHALALDEHYDE
623-27-8
1,4-Benzenedicarboxaldehyde
Terephthaldehyde
p-Phthalaldehyde
Terephthaldicarboxaldehyde
Terephthaladehyde
1,4-Phthalaldehyde
Terephthalic aldehyde
Terephthaldialdehyde
p-Formylbenzaldehyde
Terephtaldehyde
4-Formylbenzaldehyde
1,4-Diformylbenzene
p-Benzenedicarboxaldehyde
benzene-1,4-dicarbaldehyde
Terephtaldehydes
1,4-Benzenedialdehyde
UNII-M2Y6E4N2TS
NSC 13395
Benzene-1,4-dicarboxaldehyde
1,4-Benzenedicarbaldehyde
M2Y6E4N2TS
MFCD00006949
1,4-Benzenedicarboxaldehyde, homopolymer
27456-81-1
Terephtaldehydes
EINECS 210-784-8
Terephtaldehydes
terepthaldehyde
terephthalaldehyd
p-Phthaldialdehyde
terephthal aldehyde
p-Benzenedialdehyde
terephtaldicarboxaldehyde
WLN: VHR DVH
1,4-benzenedicarboxaldehyd
SCHEMBL31171
DTXSID6060769
HSDB 8458
NSC13395
STR02396
ZINC1729595
1,4-DICARBOXALDEHYDE-BENZENE
NSC-13395
STL483078
AKOS000120450
CS-W020006
MCULE-5261864819
UPCMLD0ENAT5955267:001
AC-10411
BP-12578
Terephthalaldehyde, ReagentPlus(R), 99%
DB-054132
FT-0606766
T0010
Terephthalaldehyde, purum, >=98.0% (HPLC)
D70415
A833718
Terephthalaldehyde, Vetec(TM) reagent grade, 98%
W-105009
Q27283404
F3202-0515
1,4-Benzenedialdehyde
1,4-Benzenedicarbaldehyde
1,4-Benzenedicarboxaldehyde
1,4-Diformylbenzene
1,4-Phthalaldehyde
210-784-8 [EINECS]
4-Formylbenzaldehyde
623-27-8 [RN]
benzene-1,4-dicarbaldehyde
Benzene-1,4-dicarboxaldehyde
Benzol-1,4-dicarbaldehyd
MFCD00006949
Téréphtalaldéhyde
Terephthalaldehyd
Terephthalaldehyde
Terephthaldehyde
Terephthaldicarboxaldehyde
1,4-Benzenedicarbaldehyde, Terephthalaldehyde
1,4-DICARBOXALDEHYDE-BENZENE
210-784-8MFCD00006949
27456-81-1 [RN]
benzaldehyde, 4-formyl-
p-Benzenedialdehyde
p-Benzenedicarboxaldehyde
p-Formylbenzaldehyde
-phthalaldehyde-cp
p-Phthalaldehyde
p-Phthalaldehyde (en)
p-Phthaldialdehyde
STR02396
Terephtaldehyde
Terephthaladehyde
terephthalaldehyde (en)
Terephthalaldehyde|Benzene-1,4-dicarboxaldehyde
Terephthaldialdehyde
TEREPHTHALIC ALDEHYDE
tert-butyl 1H-pyrrolo[3,2-b]pyridine-1-carboxylate
WLN: VHR DVH

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