(1-methyl-1H-1,3-benzodiazol-2-yl)methanol

• ChemBase ID: 34640
• Molecular Formular: C9H10N2O
• Molecular Mass: 162.1885
• Monoisotopic Mass: 162.07931295
• SMILES: c1ccc2c(c1)nc(n2C)CO
• Canonical SMILES: OCc1nc2c(n1C)cccc2
• InChI: InChI=1S/C9H10N2O/c1-11-8-5-3-2-4-7(8)10-9(11)6-12/h2-5,12H,6H2,1H3
• InChIKey: SQRSIOZFPSFABI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-methyl-1H-1,3-benzodiazol-2-yl)methanol
• IUPAC Traditional name: (1-methyl-1,3-benzodiazol-2-yl)methanol
• Synonyms: (1-Methyl-1H-benzimidazol-2-yl)methanol; (1-Methyl-1H-benzoimidazol-2-yl)-methanol

Database IDs

• CAS Number: 7467-35-8
• MDL Number: MFCD00464051
• PubChem SID: 160997947
• PubChem CID: 344177

CALCULATED PROPERTIES

• Acid pKa: 13.977632
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7355107
• LogD (pH = 7.4): 0.7882771
• Log P: 0.78899676
• Molar Refractivity: 46.0081 cm^3
• Polarizability: 18.875347 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146°C
• Partition Coefficient: 1.19
• Hydrophobicity(logP): 0.543

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%