1,3-benzoxazole

• ChemBase ID: 69934
• Molecular Formular: C7H5NO
• Molecular Mass: 119.1207
• Monoisotopic Mass: 119.03711379
• SMILES: o1cnc2c1cccc2
• Canonical SMILES: c1ccc2c(c1)ocn2
• InChI: InChI=1S/C7H5NO/c1-2-4-7-6(3-1)8-5-9-7/h1-5H
• InChIKey: BCMCBBGGLRIHSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-benzoxazole
• IUPAC Traditional name: benzoxazole
• Synonyms: Benzoxazole; 1-Oxa-3-aza-1H-indene; Benzoxazole; 1,3-Benzoxazole; 苯并噁唑; 苯并唑

Database IDs

• CAS Number: 273-53-0
• EC Number: 205-988-9
• MDL Number: MFCD00005765
• Beilstein Number: 109467
• PubChem SID: 24891567; 162035659
• PubChem CID: 9228
• CHEBI ID: 38814
• CHEMBL: 451894
• Chemspider ID: 8873
• Wikipedia Title: Benzoxazole

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.3198636
• LogD (pH = 7.4): 1.3198653
• Log P: 1.3198655
• Molar Refractivity: 32.7231 cm^3
• Polarizability: 13.840877 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: insol. in water
• Apperance: white to light yellow solid
• Melting Point: 27 - 30°C; 27-30 °C(lit.); 27-31°C; 28-31°C
• Boiling Point: 181-183°C; 181-183°C; 182 °C(lit.); 182°C
• Flash Point: 136.4 °F; 58 °C; 58°C; 58°C(136°F)
• Density: 1.175

Safety Information

• Storage Warning: Highly Flammable/Harmful/Irritant/Keep Cold; IRRITANT
• RTECS: DM4375000
• European Hazard Symbols: Flammable (F); X; Harmful (Xn)
• UN Number: UN1325
• German water hazard class: 3
• Hazard Class: 4.1
• Packing Group: III
• Risk Statements: 11-22; 22-36/37/38
• Safety Statements: 16-36; 26-36/37/39
• TSCA Listed: false; 是
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H228-H302; H302-H315-H319-H335
• GHS Precautionary statements: P210-P241-P280-P240-P301+P312-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: 95+%; 97%; 97+%; 98%
• Empirical Formula (Hill Notation): C7H5NO

DETAILS

Sigma Aldrich - B11702

Packaging
25 g in poly bottle

REFERENCES

• Benzoxazoles, previously thought to be resistant to borohydride reduction, undergo reductive cleavage in the presence of a catalytic quantity of acetic acid: Synth. Commun., 20, 175 (1990):