1,3-benzoxazol-4-ol

• ChemBase ID: 308582
• Molecular Formular: C7H5NO2
• Molecular Mass: 135.1201
• Monoisotopic Mass: 135.03202841
• SMILES: c12ncoc1cccc2O
• Canonical SMILES: Oc1cccc2c1nco2
• InChI: InChI=1S/C7H5NO2/c9-5-2-1-3-6-7(5)8-4-10-6/h1-4,9H
• InChIKey: MGQPBXGHGXFKJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-benzoxazol-4-ol
• IUPAC Traditional name: 1,3-benzoxazol-4-ol
• Synonyms: 1,3-benzoxazol-4-ol

Database IDs

• CAS Number: 89590-22-7
• MDL Number: MFCD06795900

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0143864
• LogD (pH = 7.4): 0.8860679
• Log P: 1.0163001
• Molar Refractivity: 34.704 cm^3
• Polarizability: 14.429145 Å^3
• Polar Surface Area: 46.26 Å^2