4-(2-chloro-4-methoxyphenyl)butanoic acid

• ChemBase ID: 270150
• Molecular Formular: C11H13ClO3
• Molecular Mass: 228.67212
• Monoisotopic Mass: 228.05532196
• SMILES: c1(cc(ccc1CCCC(=O)O)OC)Cl
• Canonical SMILES: COc1ccc(c(c1)Cl)CCCC(=O)O
• InChI: InChI=1S/C11H13ClO3/c1-15-9-6-5-8(10(12)7-9)3-2-4-11(13)14/h5-7H,2-4H2,1H3,(H,13,14)
• InChIKey: QJVIFSDPCIMMKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-chloro-4-methoxyphenyl)butanoic acid
• IUPAC Traditional name: 4-(2-chloro-4-methoxyphenyl)butanoic acid
• Synonyms: 4-(2-chloro-4-methoxyphenyl)butanoic acid

Database IDs

• MDL Number: MFCD06810392
• PubChem SID: 164326060
• PubChem CID: 43562171

CALCULATED PROPERTIES

• Acid pKa: 3.7716775
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2169503
• LogD (pH = 7.4): -0.32865578
• Log P: 2.9465048
• Molar Refractivity: 57.8356 cm^3
• Polarizability: 22.634823 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.054

Product Information

• Purity: 95%