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

• ChemBase ID: 249016
• Molecular Formular: C12H13ClO3
• Molecular Mass: 240.68282
• Monoisotopic Mass: 240.05532196
• SMILES: C(C(=O)O)(CC(=O)c1ccc(cc1)Cl)(C)C
• Canonical SMILES: O=C(c1ccc(cc1)Cl)CC(C(=O)O)(C)C
• InChI: InChI=1S/C12H13ClO3/c1-12(2,11(15)16)7-10(14)8-3-5-9(13)6-4-8/h3-6H,7H2,1-2H3,(H,15,16)
• InChIKey: RREJHOGJJSEUIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorophenyl)-2,2-dimethyl-4-oxobutanoic acid
• IUPAC Traditional name: 4-(4-chlorophenyl)-2,2-dimethyl-4-oxobutanoic acid
• Synonyms: 4-(4-chlorophenyl)-2,2-dimethyl-4-oxobutanoic acid

Database IDs

• MDL Number: MFCD19355344
• PubChem SID: 164304926
• PubChem CID: 20281479

CALCULATED PROPERTIES

• Acid pKa: 3.8619978
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.416458
• LogD (pH = 7.4): -0.17400838
• Log P: 3.0588014
• Molar Refractivity: 61.2344 cm^3
• Polarizability: 23.850805 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147 - 149°C
• Hydrophobicity(logP): 2.751

Product Information

• Purity: 95%