1H-1,3-benzodiazol-6-ol

• ChemBase ID: 69600
• Molecular Formular: C7H6N2O
• Molecular Mass: 134.13534
• Monoisotopic Mass: 134.04801282
• SMILES: c1nc2c([nH]1)ccc(c2)O
• Canonical SMILES: Oc1ccc2c(c1)nc[nH]2
• InChI: InChI=1S/C7H6N2O/c10-5-1-2-6-7(3-5)9-4-8-6/h1-4,10H,(H,8,9)
• InChIKey: KRKSOBREFNTJJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-1,3-benzodiazol-6-ol; 1H-1,3-benzodiazol-5-ol
• IUPAC Traditional name: 3H-1,3-benzodiazol-5-ol; 1H-1,3-benzodiazol-5-ol
• Synonyms: 1H-1,3-benzodiazol-6-ol; 5-Hydroxy-3H-benzimidazole; 1H-Benzimidazol-6-ol; 3H-Benzimidazol-5-ol; 5-Hydroxy-1H-benzimidazole; 1H-Benzimidazol-5-ol; 6-Hydroxy-1H-benzimidazole; 5-Hydroxybenzimidazole; 1H-benzimidazol-5-ol; 5-hydroxy-1H-benzimidazole

Database IDs

• CAS Number: 41292-65-3
• MDL Number: MFCD02241303; MFCD09998714
• PubChem SID: 162035326
• PubChem CID: 3082533

CALCULATED PROPERTIES

• Acid pKa: 9.132434
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.33219057
• LogD (pH = 7.4): 0.91800165
• Log P: 0.9559387
• Molar Refractivity: 36.9494 cm^3
• Polarizability: 15.25146 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 215 - 217°C
• Hydrophobicity(logP): 1.614

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%