1-(4-phenylphenyl)propan-2-one

• ChemBase ID: 232261
• Molecular Formular: C15H14O
• Molecular Mass: 210.27106
• Monoisotopic Mass: 210.10446507
• SMILES: c1(c2ccccc2)ccc(CC(=O)C)cc1
• Canonical SMILES: CC(=O)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C15H14O/c1-12(16)11-13-7-9-15(10-8-13)14-5-3-2-4-6-14/h2-10H,11H2,1H3
• InChIKey: MEWRGYQYQRUKMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-phenylphenyl)propan-2-one
• IUPAC Traditional name: 1-(4-phenylphenyl)propan-2-one
• Synonyms: 1-Biphenyl-4-yl-propan-2-one

Database IDs

• CAS Number: 5333-01-7
• MDL Number: MFCD04621710
• PubChem SID: 164288171
• PubChem CID: 219371

CALCULATED PROPERTIES

• Acid pKa: 15.788583
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.587845
• LogD (pH = 7.4): 3.587845
• Log P: 3.587845
• Molar Refractivity: 66.0529 cm^3
• Polarizability: 27.009518 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49 - 51°C
• Hydrophobicity(logP): 3.318

Product Information

• Purity: 95%