1-(4-methylphenyl)-2-phenylethan-1-one

• ChemBase ID: 89289
• Molecular Formular: C15H14O
• Molecular Mass: 210.27106
• Monoisotopic Mass: 210.10446507
• SMILES: O=C(c1ccc(cc1)C)Cc1ccccc1
• Canonical SMILES: Cc1ccc(cc1)C(=O)Cc1ccccc1
• InChI: InChI=1S/C15H14O/c1-12-7-9-14(10-8-12)15(16)11-13-5-3-2-4-6-13/h2-10H,11H2,1H3
• InChIKey: RDBAEHHVVNBKBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methylphenyl)-2-phenylethan-1-one
• IUPAC Traditional name: 1-(4-methylphenyl)-2-phenylethanone
• Synonyms: Benzyl 4-methylphenyl ketone; 1-(4-Methylphenyl)-2-phenylethan-1-one; 4'-Methyl-2-phenylacetophenone; 1-(4-Methylphenyl)-2-phenylethanone; 2-Phenyl-1-(4-tolyl)ethanone; 4-Methyl-α-phenylacetophenone; 4-Methyldeoxybenzoin; 4’-Methyl-2-phenylacetophenone; NSC 20572; Benzyl p-Toluylketone

Database IDs

• CAS Number: 2001-28-7
• MDL Number: MFCD00017215
• PubChem SID: 162076170
• PubChem CID: 228016

CALCULATED PROPERTIES

• Acid pKa: 16.242144
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.8786545
• LogD (pH = 7.4): 3.8786545
• Log P: 3.8786545
• Molar Refractivity: 66.2239 cm^3
• Polarizability: 25.473072 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate
• Apperance: Pink Solid
• Melting Point: 108-110°C

Safety Information

• Storage Warning: Irritant

REFERENCES

• Wu, Z., et al.: Bioorg. Med. Chem. Lett., 18, 2211 (2008)
• Gadad, A., et al.: Bioorg. Med. Chem., 16, 276 (2008)