2-(3-chlorophenyl)-4-(4-chlorophenyl)-4-oxobutanoic acid

• ChemBase ID: 42069
• Molecular Formular: C16H12Cl2O3
• Molecular Mass: 323.17068
• Monoisotopic Mass: 322.0163496
• SMILES: C(C(C(=O)O)c1cc(ccc1)Cl)C(=O)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C(=O)CC(c1cccc(c1)Cl)C(=O)O
• InChI: InChI=1S/C16H12Cl2O3/c17-12-6-4-10(5-7-12)15(19)9-14(16(20)21)11-2-1-3-13(18)8-11/h1-8,14H,9H2,(H,20,21)
• InChIKey: QRFWYVKMJFYDEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chlorophenyl)-4-(4-chlorophenyl)-4-oxobutanoic acid
• IUPAC Traditional name: 2-(3-chlorophenyl)-4-(4-chlorophenyl)-4-oxobutanoic acid
• Synonyms: 2-(3-Chlorophenyl)-4-(4-chlorophenyl)-4-oxobutanoic acid

Database IDs

• MDL Number: MFCD00664385
• PubChem SID: 162046832
• PubChem CID: 3638693

CALCULATED PROPERTIES

• Acid pKa: 3.7648447
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.50448
• LogD (pH = 7.4): 0.96246064
• Log P: 4.240636
• Molar Refractivity: 81.6332 cm^3
• Polarizability: 31.627676 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; 179-182°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%