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

• ChemBase ID: 255792
• Molecular Formular: C14H12N2O
• Molecular Mass: 224.25788
• Monoisotopic Mass: 224.09496301
• SMILES: c1(nc2c([nH]1)cccc2)C(c1ccccc1)O
• Canonical SMILES: OC(c1nc2c([nH]1)cccc2)c1ccccc1
• InChI: InChI=1S/C14H12N2O/c17-13(10-6-2-1-3-7-10)14-15-11-8-4-5-9-12(11)16-14/h1-9,13,17H,(H,15,16)
• InChIKey: JEAWPIKEEQZLJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-1,3-benzodiazol-2-yl(phenyl)methanol
• IUPAC Traditional name: 2-hydroxybenzylbenzimidazole
• Synonyms: 1H-benzimidazol-2-yl(phenyl)methanol

Database IDs

• MDL Number: MFCD00159953
• PubChem SID: 164311702
• PubChem CID: 5792

CALCULATED PROPERTIES

• Acid pKa: 10.995284
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.452686
• LogD (pH = 7.4): 2.5009968
• Log P: 2.50175
• Molar Refractivity: 65.4693 cm^3
• Polarizability: 26.740818 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 208 - 210°C
• Hydrophobicity(logP): 1.875

Product Information

• Purity: 95%