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BENZOXAZOLE

Benzoxazole is an important aromatic heterocycle valued for its broad utility in fine chemical synthesis and advanced material development.
Benzoxazole's compact fused-ring system enables efficient structural modification and supports applications in luminescent compounds, functional polymers, specialty intermediates, and molecular research.
This combination of synthetic flexibility and useful physicochemical behavior makes benzoxazole a dependable platform for both laboratory innovation and industrial chemistry.

CAS Number: 273-53-0
EC Number: 205-988-9
Molecular Formula: C7H5NO
Molecular Weight: 119.12 g/mol

Synonyms: BENZOXAZOLE, 273-53-0, 1,3-Benzoxazole, 1-Oxa-3-aza-1H-indene, 1-Oxa-3-azaindene, Benzoxazoles, NSC-3982, CHEBI:38814, J233Y1I55I, DTXSID8059768, RefChem:388827, DTXCID5037654, CHEBI:46700, 205-988-9, BENZO[D]OXAZOLE, USAF EK-5017, NSC 3982, MFCD00005765, 1,3-Benzoxazole #, AI3-05743, NSC3982, SCHEMBL7903, B0095, EN300-20396, H10149, Q761111, EINECS 205-988-9, UNII-J233Y1I55I, Benzoxazole, 98%, A3423, SCHEMBL2223, SCHEMBL5739, WLN: T56 BN DOJ, A819031, SCHEMBL23760, SCHEMBL29650, SCHEMBL30243, SCHEMBL449019, SCHEMBL449146, SCHEMBL449332, SCHEMBL449606, SCHEMBL450391, SCHEMBL451671, SCHEMBL452118, SCHEMBL452230, SCHEMBL452537, SCHEMBL455413, CHEMBL451894, orb3029980, SCHEMBL2724328, SCHEMBL5398832, Fr14519, AKOS000119993, CS-W004722, PS-3680, DB-029474, NS00028287, F078910, 1,3-Benzoxazol, 1,3-Benzoxazole, 1,3-Benzoxazole, 205-988-9, 273-53-0, Benzoxazole, (Methylenedioxy)benzene, 1, 3-Benzodioxole, 1,3-dioxaindan, 1,3-Dioxindan, 1-Oxa-3-aza-1H-indene, 1-Oxa-3-azaindene, 109467, 1216500-18-3, 205-988-9MFCD00005765, 205-992-0, 29791-96-6, 3, 4-Methylenedioxybenzene, 5-19-01-00434, 752258-30-3, 97%, BENZ-13C6-OXAZOLE, Benzene, 1, 2- (methylenedioxy)-, Benzene, 1,2-(methylenebis(oxy))-, Benzene, 1,2-[methylenebis(oxy)]-, Benzo[d]oxazole, Benzooxazole, benzoxazol, benzoxazol, Benzoxazole, homopolymer, Benzoxazole-[13C6], benzoxazoline, Benzoxyazole, EINECS 205-988-9, Methylenedioxybenzene, o-(Methylenedioxy)benzene, o-Methylenedioxybenzene, T56 BN DOJ

Benzoxazole is an aromatic organic compound with a molecular formula C7H5NO, a benzene-fused oxazole ring structure, and an odor similar to pyridine.
Although benzoxazole itself is of little practical value, many derivatives of benzoxazoles are commercially important.

Benzoxazole is a member of the class of compounds known as benzoxazoles.
Benzoxazoles are organic compounds containing a benzene fused to an oxazole ring Oxazole is five-membered aromatic ring with a nitrogen and an oxygen atoms at the 1- and 3-position, respectively.

Benzoxazole is soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa).
Benzoxazole can be found in tea, which makes benzoxazole a potential biomarker for the consumption of this food product.

Being a heterocyclic compound, benzoxazole finds use in research as a starting material for the synthesis of larger, usually bioactive structures.
Benzoxazole's aromaticity makes it relatively stable, although as a heterocycle, it has reactive sites which allow for functionalization.

Benzoxazole is a versatile heterocyclic compound known for its unique structure and diverse applications across various industries.
With its aromatic ring fused to an oxazole moiety, Benzoxazole exhibits notable properties such as fluorescence and stability, making it an essential building block in the synthesis of pharmaceuticals, agrochemicals, and dyes.

Researchers often utilize Benzoxazole derivatives in the development of anti-cancer agents and antimicrobial compounds, highlighting its significance in medicinal chemistry.
Additionally, Benzoxazole's role as a fluorescent probe in biochemical assays underscores its utility in analytical chemistry and biochemistry.

Benzoxazole's ability to form strong interactions with biological targets enhances its effectiveness in drug design, while its stability under various conditions makes it suitable for use in industrial applications.
Benzoxazole is also recognized for its potential in the production of high-performance materials, including polymers and coatings, due to its thermal and chemical resistance.
This multifaceted compound continues to be a focal point for innovation in both research and industrial settings, offering numerous opportunities for advancement in technology and health sciences.

Benzoxazole is a benzoxazole in which the benzene ring is fused to a 1,3-oxazole ring across positions 4 and 5.
Benzoxazole is a mancude organic heterobicyclic parent and a member of 1,3-benzoxazoles.

Benzoxazole is a fused aromatic heterocyclic compound composed of a benzene ring joined to an oxazole ring, with the molecular formula C7H5NO.
Benzoxazole is widely used as an intermediate in pharmaceutical synthesis, fluorescent materials, optical brighteners, dyes, agrochemicals, and other specialty organic compounds.
Benzoxazole's rigid heteroaromatic structure provides useful electronic and chemical properties, making benzoxazole an important building block in medicinal chemistry, materials science, and advanced organic synthesis.

Benzoxazole is a heterocyclic compound characterized by a fused benzene and oxazole ring structure.
Benzoxazole is a colorless to pale yellow solid that is soluble in organic solvents such as ethanol and ether but has limited solubility in water.

Benzoxazole exhibits a melting point that varies depending on its purity and form.
Benzoxazole is known for its aromatic properties and can participate in various chemical reactions, including electrophilic substitution and nucleophilic attack due to the presence of the nitrogen atom in the oxazole ring.

Benzoxazole has applications in organic synthesis, pharmaceuticals, and as a fluorescent dye.
Additionally, benzoxazole derivatives are of interest in medicinal chemistry for their potential biological activities, including antimicrobial and anticancer properties.
Benzoxazole's stability and reactivity make it a valuable building block in the synthesis of more complex organic molecules.

Uses of Benzoxazole:
Benzoxazole is widely used as a versatile heterocyclic building block in pharmaceutical and medicinal chemistry for the synthesis of structurally diverse bioactive compounds.
Benzoxazole serves as an important intermediate in the production of fluorescent dyes, optical brighteners, and luminescent materials because benzoxazole-based structures can exhibit useful absorption and emission properties.

Benzoxazole is also employed in the development of agrochemical intermediates and other specialty organic chemicals where a rigid nitrogen- and oxygen-containing aromatic framework is required.
Benzoxazole derivatives are used in materials science for the preparation of high-performance polymers, electronic materials, sensors, and functional molecular systems.

In organic synthesis, Benzoxazole provides a convenient scaffold for introducing different substituents and constructing more complex fused heterocyclic structures.
Benzoxazole-based compounds are additionally explored in analytical chemistry, photochemistry, and molecular probe development.
Benzoxazole's broad synthetic versatility makes benzoxazole valuable in research laboratories as well as in fine chemical, pharmaceutical, and specialty-material manufacturing.

Occurrence and Applications of Benzoxazole:
Benzoxazole is found within the chemical structures of pharmaceutical drugs such as flunoxaprofen and tafamidis.
Benzoxazole derivatives are also of interest for optical brighteners in laundry detergents.
Benzoxazoles belong to the group of well-known antifungal agents with antioxidant, antiallergic, antitumoral and antiparasitic activity.

Benefits of Benzoxazole:
Benzoxazole offers a rigid and versatile heteroaromatic framework that supports efficient molecular design in pharmaceutical, agrochemical, and specialty chemical synthesis.
Benzoxazole's strong conjugated structure provides useful optical and electronic properties, making benzoxazole derivatives valuable in fluorescent materials, optical brighteners, sensors, and advanced functional systems.

Benzoxazole is highly adaptable to structural modification, allowing chemists to introduce different substituents and tailor performance for specific applications.
Benzoxazole-based intermediates can support the development of thermally stable and high-performance materials for demanding industrial and research environments.

Benzoxazole's compatibility with a wide range of synthetic transformations makes it a practical building block for producing complex nitrogen- and oxygen-containing organic compounds.
Because of its broad applicability across fine chemicals, materials science, and medicinal chemistry, benzoxazole provides a flexible platform for both research-scale development and industrial synthesis.

Stability and Reactivity of Benzoxazole:

Chemical stability:
Benzoxazole is stable under normal conditions of use and recommended storage.

Reactivity:
No hazardous reactions are expected during normal processing.

Conditions to avoid:
Avoid open flames, hot surfaces, sparks, ignition sources, and contact with incompatible materials.

Incompatible materials:
Strong oxidizing agents should be avoided.

Hazardous decomposition products:
Thermal decomposition or combustion may produce nitrogen oxides, carbon monoxide, and carbon dioxide.

Handling and Storage of Benzoxazole:

Safe handling:
Ensure adequate ventilation, avoid inhalation and ingestion, prevent contact with the skin and eyes, and minimize dust formation.

Storage conditions:
Keep the container tightly closed in a dry, refrigerated place away from heat, sparks, flames, and incompatible materials.

First Aid Measures of Benzoxazole:

Inhalation:
Move the affected person to fresh air and obtain medical attention if symptoms occur.

Skin contact:
Wash immediately with plenty of water and remove contaminated clothing.

Eye contact:
Rinse thoroughly with water for at least 15 minutes and obtain medical attention.

Ingestion:
Rinse the mouth with water, drink water afterward, and obtain medical attention if symptoms develop.

Firefighting Measures of Benzoxazole:

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

Protective equipment:
Firefighters should wear full protective equipment and self-contained breathing apparatus.

Hazardous combustion products:
Combustion may generate nitrogen oxides, carbon monoxide, and carbon dioxide.

Accidental Release Measures of Benzoxazole:

Personal precautions:
Provide adequate ventilation, avoid dust formation, and wear appropriate personal protective equipment.

Cleanup methods:
Sweep or collect spilled material into suitable closed containers while minimizing dust generation.

Environmental precautions:
Prevent unnecessary release into the environment.

Exposure Controls/Personal Protection of Benzoxazole:

Engineering controls:
Provide adequate ventilation and suitable engineering controls, particularly where dust or vapors may be generated.

Eye protection:
Wear safety glasses or chemical protective goggles.

Hand protection:
Wear suitable protective gloves.

Body protection:
Use appropriate protective clothing to minimize skin exposure.

Respiratory protection:
Respiratory protection is generally not required under normal conditions with adequate ventilation; use suitable protection when exposure cannot be adequately controlled.

Identifiers of Benzoxazole:
Product Number: B0095
Purity / Analysis Method: >98.0%(GC)
Molecular Formula / Molecular Weight: C7H5NO = 119.12
Physical State (20 deg.C): Solid
Storage Temperature: Room Temperature (Recommended in a cool and dark place, <15°C)
Store Under Inert Gas: Store under inert gas
Condition to Avoid: Air Sensitive
CAS RN: 273-53-0
Reaxys Registry Number: 109467
PubChem Substance ID: 87563294
SDBS (AIST Spectral DB): 670
MDL Number: MFCD00005765

Empirical Formula (Hill Notation): C7H5NO
CAS Number: 273-53-0
Molecular Weight: 119.12
NACRES: NA.22
PubChem Substance ID: 24891567
UNSPSC Code: 12352100
EC Number: 205-988-9
MDL Number: MFCD00005765
Assay: 98%
Form: solid

CAS Number: 273-53-0
3D Model (JSmol): Interactive image
ChEBI: CHEBI:38814
ChEMBL: ChEMBL451894
ChemSpider: 8873
ECHA InfoCard: 100.005.445
PubChem CID: 9228
UNII: J233Y1I55I
CompTox Dashboard (EPA): DTXSID8059768
InChI: InChI=1S/C7H5NO/c1-2-4-7-6(3-1)8-5-9-7/h1-5H
Key: BCMCBBGGLRIHSE-UHFFFAOYSA-N
InChI: InChI=1/C7H5NO/c1-2-4-7-6(3-1)8-5-9-7/h1-5H
Key: BCMCBBGGLRIHSE-UHFFFAOYAP
SMILES: n1c2ccccc2oc1

Quality Segment: 200
Assay: 98%
Form: solid
Greener Alternative Product Score: old score: 8
new score: 1
Find out more about DOZN™ Scoring
Greener Alternative Product Characteristics: Waste Prevention
Safer Solvents and Auxiliaries
Design for Energy Efficiency
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Sustainability: Greener Alternative Product
Boiling Point: 182 °C (lit.)
Melting Point: 27-30 °C (lit.)
Greener Alternative Category: Re-engineered,
Storage Temperature: 2-8°C
SMILES String: c1ccc2ocnc2c1
InChI: 1S/C7H5NO/c1-2-4-7-6(3-1)8-5-9-7/h1-5H
InChI Key: BCMCBBGGLRIHSE-UHFFFAOYSA-N

Properties of Benzoxazole:
Chemical Formula: C7H5NO
Molar Mass: 119.123 g·mol−1
Appearance: White to light yellow solid
Melting Point: 27 to 30 °C (81 to 86 °F; 300 to 303 K)
Boiling Point: 182 °C (360 °F; 455 K)
Solubility in Water: Insoluble

Molecular Weight: 119.12 g/mol
XLogP3: 1.6
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 2
Rotatable Bond Count: 0
Exact Mass: 119.037113783 Da
Monoisotopic Mass: 119.037113783 Da
Topological Polar Surface Area: 26 Å²
Heavy Atom Count: 9
Formal Charge: 0
Complexity: 105
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: 27-30 °C (lit.)
Boiling Point: 182 °C (lit.)
Density: 1,175 g/cm3
Refractive Index: 1.5594
Fp: 137 °F
Storage Temperature: 2-8°C
pKa: 1.17±0.10 (Predicted)
Form: Liquid
Color: Clear yellow to light brown-orange
Water Solubility: Insoluble
BRN: 109467
InChI: 1S/C7H5NO/c1-2-4-7-6(3-1)8-5-9-7/h1-5H
InChIKey: BCMCBBGGLRIHSE-UHFFFAOYSA-N
SMILES: c1ccc2ocnc2c1
LogP: 1.590
CAS DataBase Reference: 273-53-0 (CAS DataBase Reference)
NIST Chemistry Reference: Benzoxazole (273-53-0)
EPA Substance Registry System: Benzoxazole (273-53-0)

Specifications of Benzoxazole:
Appearance: White or Colorless to Light orange to Yellow powder to lump to clear liquid
Purity (GC): min. 98.0 %
NMR: confirm to structure

Related compounds of Benzoxazole:
oxazole
indole
benzofuran

Names of Benzoxazole:

Preferred IUPAC name:
1,3-Benzoxazole

Other names:
1-Oxa-3-aza-1H-indene