1-(3,4-dimethylphenyl)-2-phenylethan-1-one

• ChemBase ID: 235667
• Molecular Formular: C16H16O
• Molecular Mass: 224.29764
• Monoisotopic Mass: 224.12011513
• SMILES: C(=O)(c1cc(c(cc1)C)C)Cc1ccccc1
• Canonical SMILES: O=C(c1ccc(c(c1)C)C)Cc1ccccc1
• InChI: InChI=1S/C16H16O/c1-12-8-9-15(10-13(12)2)16(17)11-14-6-4-3-5-7-14/h3-10H,11H2,1-2H3
• InChIKey: PAPZMGGNYJDWLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dimethylphenyl)-2-phenylethan-1-one
• IUPAC Traditional name: 1-(3,4-dimethylphenyl)-2-phenylethanone
• Synonyms: 1-(3,4-dimethylphenyl)-2-phenylethan-1-one

Database IDs

• MDL Number: MFCD00156722
• PubChem SID: 164291577
• PubChem CID: 2758586

CALCULATED PROPERTIES

• Acid pKa: 16.462458
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.392076
• LogD (pH = 7.4): 4.392076
• Log P: 4.392076
• Molar Refractivity: 71.2651 cm^3
• Polarizability: 27.238869 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93 - 95°C
• Hydrophobicity(logP): 4.297

Product Information

• Purity: 95%