1,2-benzoxazol-7-ol

• ChemBase ID: 59115
• Molecular Formular: C7H5NO2
• Molecular Mass: 135.1201
• Monoisotopic Mass: 135.03202841
• SMILES: c12oncc1cccc2O
• Canonical SMILES: Oc1cccc2c1onc2
• InChI: InChI=1S/C7H5NO2/c9-6-3-1-2-5-4-8-10-7(5)6/h1-4,9H
• InChIKey: IUWKCOMOHIDVRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-benzoxazol-7-ol
• IUPAC Traditional name: 1,2-benzoxazol-7-ol
• Synonyms: 1,2-Benzisoxazol-7-ol

Database IDs

• CAS Number: 55559-31-4
• MDL Number: MFCD09027559
• PubChem SID: 162063878
• PubChem CID: 21469959

CALCULATED PROPERTIES

• Acid pKa: 7.414509
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0478933
• LogD (pH = 7.4): 0.7629361
• Log P: 1.0531038
• Molar Refractivity: 35.8086 cm^3
• Polarizability: 14.436133 Å^3
• Polar Surface Area: 46.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false