[4-(1H-1,3-benzodiazol-1-yl)phenyl]methanol

• ChemBase ID: 41160
• Molecular Formular: C14H12N2O
• Molecular Mass: 224.25788
• Monoisotopic Mass: 224.09496301
• SMILES: n1(cnc2c1cccc2)c1ccc(cc1)CO
• Canonical SMILES: OCc1ccc(cc1)n1cnc2c1cccc2
• InChI: InChI=1S/C14H12N2O/c17-9-11-5-7-12(8-6-11)16-10-15-13-3-1-2-4-14(13)16/h1-8,10,17H,9H2
• InChIKey: IRZKUEWQJPIBJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(1H-1,3-benzodiazol-1-yl)phenyl]methanol
• IUPAC Traditional name: [4-(1,3-benzodiazol-1-yl)phenyl]methanol
• Synonyms: [4-(1H-1,3-Benzimidazol-1-yl)phenyl]methanol

Database IDs

• MDL Number: MFCD03425763
• PubChem SID: 162045923
• PubChem CID: 2763828

CALCULATED PROPERTIES

• Acid pKa: 15.105537
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7328396
• LogD (pH = 7.4): 1.9162605
• Log P: 1.9193
• Molar Refractivity: 76.778 cm^3
• Polarizability: 27.45749 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128 - 130 °C; 128-130°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%