1-[4-(3-methylphenyl)phenyl]ethan-1-one

• ChemBase ID: 91714
• Molecular Formular: C15H14O
• Molecular Mass: 210.27106
• Monoisotopic Mass: 210.10446507
• SMILES: O=C(c1ccc(cc1)c1cccc(c1)C)C
• Canonical SMILES: Cc1cccc(c1)c1ccc(cc1)C(=O)C
• InChI: InChI=1S/C15H14O/c1-11-4-3-5-15(10-11)14-8-6-13(7-9-14)12(2)16/h3-10H,1-2H3
• InChIKey: CMQLVQGSXLXPRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(3-methylphenyl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[4-(3-methylphenyl)phenyl]ethanone
• Synonyms: 1-(3'-Methyl[1,1'-biphenyl]-4-yl)ethanone

Database IDs

• CAS Number: 76650-29-8
• MDL Number: MFCD04039118
• PubChem SID: 162078413
• PubChem CID: 5112954

CALCULATED PROPERTIES

• Acid pKa: 16.0922
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.69154
• LogD (pH = 7.4): 3.69154
• Log P: 3.69154
• Molar Refractivity: 66.6382 cm^3
• Polarizability: 26.908154 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant