1H-1,3-benzodiazol-2-ol

• ChemBase ID: 69577
• Molecular Formular: C7H6N2O
• Molecular Mass: 134.13534
• Monoisotopic Mass: 134.04801282
• SMILES: c1(nc2c([nH]1)cccc2)O
• Canonical SMILES: Oc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C7H6N2O/c10-7-8-5-3-1-2-4-6(5)9-7/h1-4H,(H2,8,9,10)
• InChIKey: SILNNFMWIMZVEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-1,3-benzodiazol-2-ol
• IUPAC Traditional name: 1H-1,3-benzodiazol-2-ol
• Synonyms: 2-Benzimidazolinone; 2-Hydroxybenzimidazole 97%; 2-Hydroxybenzimidazole

Database IDs

• CAS Number: 615-16-7
• MDL Number: MFCD00127894
• PubChem SID: 162035303
• PubChem CID: 11985

CALCULATED PROPERTIES

• Acid pKa: 10.374127
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.6374646
• LogD (pH = 7.4): 1.6397003
• Log P: 1.6401887
• Molar Refractivity: 36.4227 cm^3
• Polarizability: 15.260654 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 314-316°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%