2-(4-chloro-3,5-dimethylphenoxy)butanoic acid

• ChemBase ID: 25710
• Molecular Formular: C12H15ClO3
• Molecular Mass: 242.6987
• Monoisotopic Mass: 242.07097202
• SMILES: c1(c(cc(OC(C(=O)O)CC)cc1C)C)Cl
• Canonical SMILES: CCC(C(=O)O)Oc1cc(C)c(c(c1)C)Cl
• InChI: InChI=1S/C12H15ClO3/c1-4-10(12(14)15)16-9-5-7(2)11(13)8(3)6-9/h5-6,10H,4H2,1-3H3,(H,14,15)
• InChIKey: SBQVJRJGCJTRLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chloro-3,5-dimethylphenoxy)butanoic acid
• IUPAC Traditional name: 2-(4-chloro-3,5-dimethylphenoxy)butanoic acid
• Synonyms: 2-(4-Chloro-3,5-dimethylphenoxy)butanoic acid

Database IDs

• MDL Number: MFCD03422261
• PubChem SID: 160989017
• PubChem CID: 13218780

CALCULATED PROPERTIES

• Acid pKa: 3.746475
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2618282
• LogD (pH = 7.4): 0.7295839
• Log P: 4.015732
• Molar Refractivity: 62.5109 cm^3
• Polarizability: 24.30776 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false