1-(4-benzylphenyl)ethan-1-one

• ChemBase ID: 9440
• Molecular Formular: C15H14O
• Molecular Mass: 210.27106
• Monoisotopic Mass: 210.10446507
• SMILES: c1c(cccc1)Cc1ccc(cc1)C(=O)C
• Canonical SMILES: CC(=O)c1ccc(cc1)Cc1ccccc1
• InChI: InChI=1S/C15H14O/c1-12(16)15-9-7-14(8-10-15)11-13-5-3-2-4-6-13/h2-10H,11H2,1H3
• InChIKey: PPYJQGBEZQOXHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-benzylphenyl)ethan-1-one
• IUPAC Traditional name: 1-(4-benzylphenyl)ethanone
• Synonyms: (4-Acetylphenyl)phenylmethane; 4-Acetyldiphenylmethane

Database IDs

• CAS Number: 782-92-3
• MDL Number: MFCD00079700
• PubChem SID: 160972747
• PubChem CID: 258457

CALCULATED PROPERTIES

• Acid pKa: 16.17173
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6226873
• LogD (pH = 7.4): 3.6226873
• Log P: 3.6226873
• Molar Refractivity: 66.198 cm^3
• Polarizability: 25.473175 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 38-40°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false

Product Information

• Purity: 98%