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

• ChemBase ID: 240205
• Molecular Formular: C11H13ClO3
• Molecular Mass: 228.67212
• Monoisotopic Mass: 228.05532196
• SMILES: c1(c(ccc(c1)C)OCCCC(=O)O)Cl
• Canonical SMILES: OC(=O)CCCOc1ccc(cc1Cl)C
• InChI: InChI=1S/C11H13ClO3/c1-8-4-5-10(9(12)7-8)15-6-2-3-11(13)14/h4-5,7H,2-3,6H2,1H3,(H,13,14)
• InChIKey: LCJRUFKEVHYJBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16842046
• PubChem SID: 164296115
• PubChem CID: 54793000

CALCULATED PROPERTIES

• Acid pKa: 3.8288615
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2623727
• LogD (pH = 7.4): -0.31219214
• Log P: 2.936698
• Molar Refractivity: 57.9062 cm^3
• Polarizability: 22.577272 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.16

Product Information

• Purity: 95%