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

• ChemBase ID: 18990
• Molecular Formular: C10H11ClO2
• Molecular Mass: 198.64614
• Monoisotopic Mass: 198.04475727
• SMILES: C(=O)(C(Cc1c(Cl)cccc1)C)O
• Canonical SMILES: OC(=O)C(Cc1ccccc1Cl)C
• InChI: InChI=1S/C10H11ClO2/c1-7(10(12)13)6-8-4-2-3-5-9(8)11/h2-5,7H,6H2,1H3,(H,12,13)
• InChIKey: CBKRIEHLKJRGGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 880653-63-4
• MDL Number: MFCD08445715
• PubChem SID: 160982297
• PubChem CID: 11252613

CALCULATED PROPERTIES

• Acid pKa: 4.1203375
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8082458
• LogD (pH = 7.4): 0.11654941
• Log P: 3.2025938
• Molar Refractivity: 51.3459 cm^3
• Polarizability: 20.087826 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): 2.925

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%