3-(4-chlorophenyl)-2-methylpropanoic acid

• ChemBase ID: 18992
• Molecular Formular: C10H11ClO2
• Molecular Mass: 198.64614
• Monoisotopic Mass: 198.04475727
• SMILES: C(=O)(C(Cc1ccc(Cl)cc1)C)O
• Canonical SMILES: CC(C(=O)O)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C10H11ClO2/c1-7(10(12)13)6-8-2-4-9(11)5-3-8/h2-5,7H,6H2,1H3,(H,12,13)
• InChIKey: DFLJNMPGPGFGBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenyl)-2-methylpropanoic acid
• IUPAC Traditional name: 3-(4-chlorophenyl)-2-methylpropanoic acid
• Synonyms: 3-(4-chlorophenyl)-2-methylpropanoic acid; 3-(4-Chloro-phenyl)-2-methyl-propionic acid

Database IDs

• CAS Number: 1012-17-5
• MDL Number: MFCD08445717
• PubChem SID: 160982299
• PubChem CID: 22270652

CALCULATED PROPERTIES

• Acid pKa: 4.120715
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8086054
• LogD (pH = 7.4): 0.11679074
• Log P: 3.2025938
• Molar Refractivity: 51.3459 cm^3
• Polarizability: 20.085066 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49 - 51°C
• Hydrophobicity(logP): 2.925

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%