4-(6-benzoyl-1H-1,3-benzodiazol-2-yl)benzonitrile

• ChemBase ID: 298634
• Molecular Formular: C21H13N3O
• Molecular Mass: 323.34742
• Monoisotopic Mass: 323.10586205
• SMILES: C(=O)(c1ccccc1)c1cc2c(nc([nH]2)c2ccc(cc2)C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)c1nc2c([nH]1)cc(cc2)C(=O)c1ccccc1
• InChI: InChI=1S/C21H13N3O/c22-13-14-6-8-16(9-7-14)21-23-18-11-10-17(12-19(18)24-21)20(25)15-4-2-1-3-5-15/h1-12H,(H,23,24)
• InChIKey: NEPBXFRFQCRWFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(6-benzoyl-1H-1,3-benzodiazol-2-yl)benzonitrile
• IUPAC Traditional name: 4-(5-benzoyl-3H-1,3-benzodiazol-2-yl)benzonitrile
• Synonyms: 5-Benzoyl-2-(4-cyanophenyl)benzimidazole; 5-苯甲酰基-2-(4-氰基苯基)苯并咪唑

Database IDs

• MDL Number: MFCD20265239
• PubChem SID: 180684165
• PubChem CID: 44518091

CALCULATED PROPERTIES

• Acid pKa: 10.169457
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.5263796
• LogD (pH = 7.4): 4.5980644
• Log P: 4.5997233
• Molar Refractivity: 106.3672 cm^3
• Polarizability: 38.486015 Å^3
• Polar Surface Area: 69.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501

Product Information

• Purity: 97%