2,4-bis(4-chlorophenyl)-4-oxobutanoic acid

• ChemBase ID: 77622
• Molecular Formular: C16H12Cl2O3
• Molecular Mass: 323.17068
• Monoisotopic Mass: 322.0163496
• SMILES: O=C(C(c1ccc(cc1)Cl)CC(=O)c1ccc(cc1)Cl)O
• Canonical SMILES: Clc1ccc(cc1)C(=O)CC(c1ccc(cc1)Cl)C(=O)O
• InChI: InChI=1S/C16H12Cl2O3/c17-12-5-1-10(2-6-12)14(16(20)21)9-15(19)11-3-7-13(18)8-4-11/h1-8,14H,9H2,(H,20,21)
• InChIKey: CSHSZHDFSIFMNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-bis(4-chlorophenyl)-4-oxobutanoic acid
• IUPAC Traditional name: 2,4-bis(4-chlorophenyl)-4-oxobutanoic acid
• Synonyms: 2,4-Bis(4-chlorophenyl)-4-oxobutyric acid; 3-(4-Chlorobenzoyl)-2-(4-chlorophenyl)propanoic acid; 2,4-Bis(4-chlorophenyl)-4-oxobutanoic acid

Database IDs

• MDL Number: MFCD00664408
• PubChem SID: 162042494
• PubChem CID: 4418238

CALCULATED PROPERTIES

• Acid pKa: 3.7648609
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5044954
• LogD (pH = 7.4): 0.96246773
• Log P: 4.240636
• Molar Refractivity: 81.6332 cm^3
• Polarizability: 31.627134 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179-182°C

Safety Information

• Storage Warning: Irritant