2-(4-chlorophenyl)-4-oxo-4-phenylbutanoic acid

• ChemBase ID: 42071
• Molecular Formular: C16H13ClO3
• Molecular Mass: 288.72562
• Monoisotopic Mass: 288.05532196
• SMILES: C(C(C(=O)O)c1ccc(cc1)Cl)C(=O)c1ccccc1
• Canonical SMILES: Clc1ccc(cc1)C(C(=O)O)CC(=O)c1ccccc1
• InChI: InChI=1S/C16H13ClO3/c17-13-8-6-11(7-9-13)14(16(19)20)10-15(18)12-4-2-1-3-5-12/h1-9,14H,10H2,(H,19,20)
• InChIKey: PMMZTHWHCZULAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenyl)-4-oxo-4-phenylbutanoic acid
• IUPAC Traditional name: 2-(4-chlorophenyl)-4-oxo-4-phenylbutanoic acid
• Synonyms: 2-(4-Chlorophenyl)-4-oxo-4-phenylbutanoic acid

Database IDs

• CAS Number: 39206-70-7
• MDL Number: MFCD00664406
• PubChem SID: 162046834
• PubChem CID: 3746886

CALCULATED PROPERTIES

• Acid pKa: 3.9482887
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0774028
• LogD (pH = 7.4): 0.44861588
• Log P: 3.636591
• Molar Refractivity: 76.8284 cm^3
• Polarizability: 29.720455 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167 - 169 °C; 167-169°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%