1,2-benzoxazole

• ChemBase ID: 126078
• Molecular Formular: C7H5NO
• Molecular Mass: 119.1207
• Monoisotopic Mass: 119.03711379
• SMILES: n1oc2ccccc2c1
• Canonical SMILES: c1ccc2c(c1)onc2
• InChI: InChI=1S/C7H5NO/c1-2-4-7-6(3-1)5-8-9-7/h1-5H
• InChIKey: KTZQTRPPVKQPFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-benzoxazole
• IUPAC Traditional name: benzisoxazole
• Synonyms: 2,1-Benzisoxazole; Anthranie; Benzo[d]isoxazole; Benz[c]isoxazole; Benzisoxazole; Indoxazene; 1,2-Benzisoxazole; 1,2-苯异唑; 1,2-苯并异噁唑

Database IDs

• CAS Number: 271-58-9; 271-95-4
• EC Number: 205-980-5; 205-983-1
• MDL Number: MFCD00005852
• Beilstein Number: 2154
• PubChem SID: 24847495; 162220419
• PubChem CID: 71073; 67498
• CHEBI ID: 51554
• CHEMBL: 314871
• Chemspider ID: 64227
• Wikipedia Title: Benzisoxazole

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.356669
• LogD (pH = 7.4): 1.3566691
• Log P: 1.3566691
• Molar Refractivity: 33.8277 cm^3
• Polarizability: 13.848135 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Colorless liquid
• Boiling Point: 35 - 38 °C (2.67 hPa); 101 - 102 °C (2 kPa); 90-92 °C/15 mmHg(lit.); 90-92°C/15mm
• Flash Point: 186.8 °F; 58 °C; 86 °C; 86°C(186°F)
• Density: 1.169; 1.174 g/mL at 25 °C(lit.); 1.18 g/cm^3
• Refractive Index: 1.5620; n20/D 1.561(lit.); n20/D 1.563

Safety Information

• Storage Warning: Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; S24/25, S28A, S37, S45
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95.0%; 95%; 97%
• Empirical Formula (Hill Notation): C7H5NO

DETAILS

Sigma Aldrich - 12255

Packaging
5 mL in glass bottle