1-[4-(3,4-dichlorophenyl)phenyl]ethan-1-one

• ChemBase ID: 254729
• Molecular Formular: C14H10Cl2O
• Molecular Mass: 265.1346
• Monoisotopic Mass: 264.0108703
• SMILES: c1(cc(c(cc1)Cl)Cl)c1ccc(C(=O)C)cc1
• Canonical SMILES: CC(=O)c1ccc(cc1)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C14H10Cl2O/c1-9(17)10-2-4-11(5-3-10)12-6-7-13(15)14(16)8-12/h2-8H,1H3
• InChIKey: RNKOSEHGDMAEHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(3,4-dichlorophenyl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[4-(3,4-dichlorophenyl)phenyl]ethanone
• Synonyms: 1-(3',4'-dichloro-1,1'-biphenyl-4-yl)ethanone

Database IDs

• MDL Number: MFCD09042433
• PubChem SID: 164310639
• PubChem CID: 16768815

CALCULATED PROPERTIES

• Acid pKa: 16.085228
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.386208
• LogD (pH = 7.4): 4.386208
• Log P: 4.386208
• Molar Refractivity: 71.2066 cm^3
• Polarizability: 28.76496 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 137°C
• Hydrophobicity(logP): 4.795

Product Information

• Purity: 95%