3-(3-chloro-4-methylphenyl)propanoic acid

• ChemBase ID: 252232
• Molecular Formular: C10H11ClO2
• Molecular Mass: 198.64614
• Monoisotopic Mass: 198.04475727
• SMILES: c1(c(ccc(c1)CCC(=O)O)C)Cl
• Canonical SMILES: OC(=O)CCc1ccc(c(c1)Cl)C
• InChI: InChI=1S/C10H11ClO2/c1-7-2-3-8(6-9(7)11)4-5-10(12)13/h2-3,6H,4-5H2,1H3,(H,12,13)
• InChIKey: QJDLNVLYXJZKAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-chloro-4-methylphenyl)propanoic acid
• IUPAC Traditional name: 3-(3-chloro-4-methylphenyl)propanoic acid
• Synonyms: 3-(3-chloro-4-methylphenyl)propanoic acid

Database IDs

• MDL Number: MFCD06823959
• PubChem SID: 164308142
• PubChem CID: 9361771

CALCULATED PROPERTIES

• Acid pKa: 4.213628
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8672324
• LogD (pH = 7.4): 0.14889121
• Log P: 3.173029
• Molar Refractivity: 51.8126 cm^3
• Polarizability: 20.010473 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84 - 86°C
• Hydrophobicity(logP): 3.115

Product Information

• Purity: 95%