1-(3-phenylphenyl)ethan-1-one

• ChemBase ID: 10644
• Molecular Formular: C14H12O
• Molecular Mass: 196.24448
• Monoisotopic Mass: 196.088815
• SMILES: c1cccc(c1)c1cc(ccc1)C(=O)C
• Canonical SMILES: CC(=O)c1cccc(c1)c1ccccc1
• InChI: InChI=1S/C14H12O/c1-11(15)13-8-5-9-14(10-13)12-6-3-2-4-7-12/h2-10H,1H3
• InChIKey: HUHQPWCDGRZWMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-phenylphenyl)ethan-1-one
• IUPAC Traditional name: 1-(3-phenylphenyl)ethanone
• Synonyms: 1-(3-phenylphenyl)ethan-1-one; 3-Acetylbiphenyl

Database IDs

• CAS Number: 3112-01-4
• MDL Number: MFCD00048220
• PubChem SID: 160973951
• PubChem CID: 258568

CALCULATED PROPERTIES

• Acid pKa: 16.035471
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1781187
• LogD (pH = 7.4): 3.1781187
• Log P: 3.1781187
• Molar Refractivity: 61.597 cm^3
• Polarizability: 25.145044 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 149°C/1mm
• Hydrophobicity(logP): 3.469

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%