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

• ChemBase ID: 247161
• Molecular Formular: C11H11ClO3
• Molecular Mass: 226.65624
• Monoisotopic Mass: 226.03967189
• SMILES: C(=O)(C(CC(=O)O)C)c1ccc(cc1)Cl
• Canonical SMILES: CC(C(=O)c1ccc(cc1)Cl)CC(=O)O
• InChI: InChI=1S/C11H11ClO3/c1-7(6-10(13)14)11(15)8-2-4-9(12)5-3-8/h2-5,7H,6H2,1H3,(H,13,14)
• InChIKey: SSAOBKRLGFAMTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 52240-25-2
• MDL Number: MFCD00156903
• PubChem SID: 164303071
• PubChem CID: 2874620

CALCULATED PROPERTIES

• Acid pKa: 3.8186433
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.81859595
• LogD (pH = 7.4): -0.7509344
• Log P: 2.502787
• Molar Refractivity: 56.7334 cm^3
• Polarizability: 22.02131 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73 - 75°C
• Hydrophobicity(logP): 2.352

Product Information

• Purity: 95%