2-(3-chlorophenyl)-3-methylbutanoic acid

• ChemBase ID: 234988
• Molecular Formular: C11H13ClO2
• Molecular Mass: 212.67272
• Monoisotopic Mass: 212.06040734
• SMILES: c1(C(C(=O)O)C(C)C)cc(Cl)ccc1
• Canonical SMILES: CC(C(c1cccc(c1)Cl)C(=O)O)C
• InChI: InChI=1S/C11H13ClO2/c1-7(2)10(11(13)14)8-4-3-5-9(12)6-8/h3-7,10H,1-2H3,(H,13,14)
• InChIKey: PDDSUKSQBULCTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11936727
• PubChem SID: 164290898
• PubChem CID: 12873600

CALCULATED PROPERTIES

• Acid pKa: 4.1534853
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1268106
• LogD (pH = 7.4): 0.4250529
• Log P: 3.4896128
• Molar Refractivity: 55.8945 cm^3
• Polarizability: 21.918386 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82 - 84°C
• Hydrophobicity(logP): 3.364

Product Information

• Purity: 95%