2-(4-benzoylphenyl)-2-phenylacetonitrile

• ChemBase ID: 90544
• Molecular Formular: C21H15NO
• Molecular Mass: 297.3499
• Monoisotopic Mass: 297.11536411
• SMILES: N#CC(c1ccc(cc1)C(=O)c1ccccc1)c1ccccc1
• Canonical SMILES: N#CC(c1ccccc1)c1ccc(cc1)C(=O)c1ccccc1
• InChI: InChI=1S/C21H15NO/c22-15-20(16-7-3-1-4-8-16)17-11-13-19(14-12-17)21(23)18-9-5-2-6-10-18/h1-14,20H
• InChIKey: WSNUGYQSOWOVKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-benzoylphenyl)-2-phenylacetonitrile
• IUPAC Traditional name: 2-(4-benzoylphenyl)-2-phenylacetonitrile
• Synonyms: 2-(4-Benzoylphenyl)-2-phenylacetonitrile

Database IDs

• MDL Number: MFCD00231979
• PubChem SID: 162077341
• PubChem CID: 2735471

CALCULATED PROPERTIES

• Acid pKa: 12.956467
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.805086
• LogD (pH = 7.4): 4.805085
• Log P: 4.805086
• Molar Refractivity: 91.5899 cm^3
• Polarizability: 35.1477 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100-102°C

Safety Information

• Storage Warning: Irritant