1-[4-(2-phenylethyl)phenyl]ethan-1-one

• ChemBase ID: 52027
• Molecular Formular: C16H16O
• Molecular Mass: 224.29764
• Monoisotopic Mass: 224.12011513
• SMILES: C(c1ccc(cc1)C(=O)C)Cc1ccccc1
• Canonical SMILES: CC(=O)c1ccc(cc1)CCc1ccccc1
• InChI: InChI=1S/C16H16O/c1-13(17)16-11-9-15(10-12-16)8-7-14-5-3-2-4-6-14/h2-6,9-12H,7-8H2,1H3
• InChIKey: KIRXEYNVGWVPRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(2-phenylethyl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[4-(2-phenylethyl)phenyl]ethanone
• Synonyms: 4-Acetylbibenzyl

Database IDs

• CAS Number: 785-78-4
• MDL Number: MFCD00070637
• PubChem SID: 162056790
• PubChem CID: 69918

CALCULATED PROPERTIES

• Acid pKa: 16.218073
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.067256
• LogD (pH = 7.4): 4.067256
• Log P: 4.067256
• Molar Refractivity: 70.799 cm^3
• Polarizability: 27.240698 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68-70°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false