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

• ChemBase ID: 91711
• Molecular Formular: C15H14O
• Molecular Mass: 210.27106
• Monoisotopic Mass: 210.10446507
• SMILES: O=C(c1cccc(c1)c1ccc(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1)c1cccc(c1)C(=O)C
• InChI: InChI=1S/C15H14O/c1-11-6-8-13(9-7-11)15-5-3-4-14(10-15)12(2)16/h3-10H,1-2H3
• InChIKey: JHCLNEOTTRNKFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04039116
• PubChem SID: 162078410
• PubChem CID: 5112139

CALCULATED PROPERTIES

• Acid pKa: 16.036682
• 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: 26.906378 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant