2-(1H-1,3-benzodiazol-2-yl)-1-phenylethan-1-one

• ChemBase ID: 229026
• Molecular Formular: C15H12N2O
• Molecular Mass: 236.26858
• Monoisotopic Mass: 236.09496301
• SMILES: c1(nc2c([nH]1)cccc2)CC(=O)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C15H12N2O/c18-14(11-6-2-1-3-7-11)10-15-16-12-8-4-5-9-13(12)17-15/h1-9H,10H2,(H,16,17)
• InChIKey: DROIEDFLBXSKRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,3-benzodiazol-2-yl)-1-phenylethan-1-one
• IUPAC Traditional name: 2-(1H-1,3-benzodiazol-2-yl)-1-phenylethanone
• Synonyms: 2-(1H-Benzoimidazol-2-yl)-1-phenyl-ethanone

Database IDs

• CAS Number: 66838-69-5
• MDL Number: MFCD00761813
• PubChem SID: 164284936
• PubChem CID: 350058

CALCULATED PROPERTIES

• Acid pKa: 10.642184
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8554254
• LogD (pH = 7.4): 3.0260103
• Log P: 3.0290363
• Molar Refractivity: 69.5704 cm^3
• Polarizability: 28.021656 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180 - 182°C
• Hydrophobicity(logP): 2.772

Product Information

• Purity: 95%