3-oxo-3-(4-phenylphenyl)propanenitrile

• ChemBase ID: 43964
• Molecular Formular: C15H11NO
• Molecular Mass: 221.25394
• Monoisotopic Mass: 221.08406398
• SMILES: c1ccccc1c1ccc(cc1)C(=O)CC#N
• Canonical SMILES: N#CCC(=O)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C15H11NO/c16-11-10-15(17)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9H,10H2
• InChIKey: BZAJCNCPXHAXBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-oxo-3-(4-phenylphenyl)propanenitrile
• IUPAC Traditional name: 3-oxo-3-(4-phenylphenyl)propanenitrile
• Synonyms: 3-[1,1'-Biphenyl]-4-yl-3-oxopropanenitrile

Database IDs

• CAS Number: 78443-35-3
• MDL Number: MFCD02260810
• PubChem SID: 162048727
• PubChem CID: 12686853

CALCULATED PROPERTIES

• Acid pKa: 13.046934
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.128296
• LogD (pH = 7.4): 3.128295
• Log P: 3.128296
• Molar Refractivity: 66.9204 cm^3
• Polarizability: 26.762644 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116 - 118 °C; 116-118°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%