1,2-benzoxazol-6-ol

• ChemBase ID: 57923
• Molecular Formular: C7H5NO2
• Molecular Mass: 135.1201
• Monoisotopic Mass: 135.03202841
• SMILES: n1oc2c(c1)ccc(c2)O
• Canonical SMILES: Oc1ccc2c(c1)onc2
• InChI: InChI=1S/C7H5NO2/c9-6-2-1-5-4-8-10-7(5)3-6/h1-4,9H
• InChIKey: OBSZDVDXNVEDKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-benzoxazol-6-ol
• IUPAC Traditional name: 1,2-benzoxazol-6-ol
• Synonyms: 1,2-Benzisoxazol-6-ol; 6-Hydroxy-1,2-benzisoxazole

Database IDs

• CAS Number: 65685-55-4
• MDL Number: MFCD09999144
• PubChem SID: 162062686
• PubChem CID: 12385480

CALCULATED PROPERTIES

• Acid pKa: 8.9693365
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0529572
• LogD (pH = 7.4): 1.0416317
• Log P: 1.0531038
• Molar Refractivity: 35.8086 cm^3
• Polarizability: 14.429673 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

Product Information

• Purity: 95+%; 97%