1,2-benzoxazol-3-ol

• ChemBase ID: 53688
• Molecular Formular: C7H5NO2
• Molecular Mass: 135.1201
• Monoisotopic Mass: 135.03202841
• SMILES: o1nc(c2c1cccc2)O
• Canonical SMILES: Oc1noc2c1cccc2
• InChI: InChI=1S/C7H5NO2/c9-7-5-3-1-2-4-6(5)10-8-7/h1-4H,(H,8,9)
• InChIKey: QLDQYRDCPNBPII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-benzoxazol-3-ol
• IUPAC Traditional name: 1,2-benzoxazol-3-ol
• Synonyms: 1,2-benzoxazol-3-ol; Benzo[d]isoxazol-3-ol; Benzo[d]isoxazol-3-ol; 1,2-Benzisoxazol-3-ol; 3-Hydroxy-1,2-benzisoxazole; 1,2-Benzisoxazol-3(2H)-one; 1,2-benzisoxazol-3-ol; 1,2-苯并异恶唑-3(2H)-酮

Database IDs

• CAS Number: 21725-69-9
• MDL Number: MFCD00125030
• PubChem SID: 162058451
• PubChem CID: 210830

CALCULATED PROPERTIES

• Acid pKa: 5.856792
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4913602
• LogD (pH = 7.4): 0.23278092
• Log P: 1.6475613
• Molar Refractivity: 36.1221 cm^3
• Polarizability: 14.437605 Å^3
• Polar Surface Area: 46.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114 - 116°C; 137-140°C; 137-140°C
• Hydrophobicity(logP): 1.788

Safety Information

• Storage Warning: IRRITANT; Irritant
• RTECS: DE4933500
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335-H303
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 96%; 98%