2-(2-chloro-4-methylphenyl)acetic acid

• ChemBase ID: 238719
• Molecular Formular: C9H9ClO2
• Molecular Mass: 184.61956
• Monoisotopic Mass: 184.02910721
• SMILES: c1(c(cc(cc1)C)Cl)CC(=O)O
• Canonical SMILES: OC(=O)Cc1ccc(cc1Cl)C
• InChI: InChI=1S/C9H9ClO2/c1-6-2-3-7(5-9(11)12)8(10)4-6/h2-4H,5H2,1H3,(H,11,12)
• InChIKey: SAPOBVLBLVBIBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloro-4-methylphenyl)acetic acid
• IUPAC Traditional name: (2-chloro-4-methylphenyl)acetic acid
• Synonyms: 2-(2-chloro-4-methylphenyl)acetic acid

Database IDs

• MDL Number: MFCD09925012
• PubChem SID: 164294629
• PubChem CID: 18684688

CALCULATED PROPERTIES

• Acid pKa: 3.976762
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1966555
• LogD (pH = 7.4): -0.44378653
• Log P: 2.72846
• Molar Refractivity: 47.2116 cm^3
• Polarizability: 18.181068 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): 2.626

Product Information

• Purity: 95%