3-(3-chlorophenyl)-2-methylpropanoic acid

• ChemBase ID: 18991
• Molecular Formular: C10H11ClO2
• Molecular Mass: 198.64614
• Monoisotopic Mass: 198.04475727
• SMILES: C(=O)(C(Cc1cc(Cl)ccc1)C)O
• Canonical SMILES: OC(=O)C(Cc1cccc(c1)Cl)C
• InChI: InChI=1S/C10H11ClO2/c1-7(10(12)13)5-8-3-2-4-9(11)6-8/h2-4,6-7H,5H2,1H3,(H,12,13)
• InChIKey: KSPGRSKQMCBYNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-chlorophenyl)-2-methylpropanoic acid
• IUPAC Traditional name: 3-(3-chlorophenyl)-2-methylpropanoic acid
• Synonyms: 3-(3-Chloro-phenyl)-2-methyl-propionic acid; 3-(3-chlorophenyl)-2-methylpropanoic acid

Database IDs

• MDL Number: MFCD08445716
• PubChem SID: 160982298
• PubChem CID: 20110063

CALCULATED PROPERTIES

• Acid pKa: 4.120707
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8085979
• LogD (pH = 7.4): 0.116785735
• Log P: 3.2025938
• Molar Refractivity: 51.3459 cm^3
• Polarizability: 20.085464 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.925

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%