(5-chloro-1H-1,3-benzodiazol-2-yl)methanol

• ChemBase ID: 25153
• Molecular Formular: C8H7ClN2O
• Molecular Mass: 182.60698
• Monoisotopic Mass: 182.02469053
• SMILES: n1c([nH]c2c1ccc(c2)Cl)CO
• Canonical SMILES: OCc1nc2c([nH]1)cc(cc2)Cl
• InChI: InChI=1S/C8H7ClN2O/c9-5-1-2-6-7(3-5)11-8(4-12)10-6/h1-3,12H,4H2,(H,10,11)
• InChIKey: NIWRFQPRPJVQLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-chloro-1H-1,3-benzodiazol-2-yl)methanol; (6-chloro-1H-1,3-benzodiazol-2-yl)methanol
• IUPAC Traditional name: (5-chloro-1H-1,3-benzodiazol-2-yl)methanol; (5-chloro-3H-1,3-benzodiazol-2-yl)methanol
• Synonyms: (5-Chloro-1H-benzo[d]imidazol-2-yl)methanol; (5-Chloro-1H-benzimidazol-2-yl)methanol; (5-chloro-1H-benzimidazol-2-yl)methanol; (6-Chloro-1H-benzimidazol-2-yl)methanol

Database IDs

• CAS Number: 6953-65-7
• MDL Number: MFCD01658622; MFCD09971879
• PubChem SID: 160988460
• PubChem CID: 23383

CALCULATED PROPERTIES

• Acid pKa: 10.831151
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.1238208
• LogD (pH = 7.4): 1.1686811
• Log P: 1.1693654
• Molar Refractivity: 45.9162 cm^3
• Polarizability: 18.96766 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%
• Empirical Formula (Hill Notation): C8H7ClN2O

DETAILS

Sigma Aldrich - CBR01079

Analysis Note
may contain trace amounts of NH4Cl
Other Notes
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Legal Information
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