3-(3-chlorophenyl)-2,2-dimethylpropanoic acid

• ChemBase ID: 236573
• Molecular Formular: C11H13ClO2
• Molecular Mass: 212.67272
• Monoisotopic Mass: 212.06040734
• SMILES: C(=O)(C(Cc1cc(Cl)ccc1)(C)C)O
• Canonical SMILES: Clc1cccc(c1)CC(C(=O)O)(C)C
• InChI: InChI=1S/C11H13ClO2/c1-11(2,10(13)14)7-8-4-3-5-9(12)6-8/h3-6H,7H2,1-2H3,(H,13,14)
• InChIKey: LAMMJZDDAHXYRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-chlorophenyl)-2,2-dimethylpropanoic acid
• IUPAC Traditional name: 3-(3-chlorophenyl)-2,2-dimethylpropanoic acid
• Synonyms: 3-(3-chlorophenyl)-2,2-dimethylpropanoic acid

Database IDs

• MDL Number: MFCD16308464
• PubChem SID: 164292483
• PubChem CID: 62738501

CALCULATED PROPERTIES

• Acid pKa: 4.201185
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4410443
• LogD (pH = 7.4): 0.72595847
• Log P: 3.758608
• Molar Refractivity: 55.8469 cm^3
• Polarizability: 21.919964 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56 - 58°C
• Hydrophobicity(logP): 3.324

Product Information

• Purity: 95%