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

• ChemBase ID: 248862
• Molecular Formular: C15H12N2O
• Molecular Mass: 236.26858
• Monoisotopic Mass: 236.09496301
• SMILES: n1(cnc2c1cccc2)c1ccc(C(=O)C)cc1
• Canonical SMILES: CC(=O)c1ccc(cc1)n1cnc2c1cccc2
• InChI: InChI=1S/C15H12N2O/c1-11(18)12-6-8-13(9-7-12)17-10-16-14-4-2-3-5-15(14)17/h2-10H,1H3
• InChIKey: QUJQOWRVTLABIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(1H-1,3-benzodiazol-1-yl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[4-(1,3-benzodiazol-1-yl)phenyl]ethanone
• Synonyms: 1-[4-(1H-benzimidazol-1-yl)phenyl]ethanone

Database IDs

• CAS Number: 25700-10-1
• MDL Number: MFCD06655584
• PubChem SID: 164304772
• PubChem CID: 4962150

CALCULATED PROPERTIES

• Acid pKa: 16.469273
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8766404
• LogD (pH = 7.4): 2.0600605
• Log P: 2.0631
• Molar Refractivity: 80.3649 cm^3
• Polarizability: 28.736532 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 137°C
• Hydrophobicity(logP): 2.984

Product Information

• Purity: 95%