2-(4-chloro-3-methylphenoxy)butanoic acid

• ChemBase ID: 25709
• Molecular Formular: C11H13ClO3
• Molecular Mass: 228.67212
• Monoisotopic Mass: 228.05532196
• SMILES: C(=O)(C(Oc1cc(c(cc1)Cl)C)CC)O
• Canonical SMILES: CCC(C(=O)O)Oc1ccc(c(c1)C)Cl
• InChI: InChI=1S/C11H13ClO3/c1-3-10(11(13)14)15-8-4-5-9(12)7(2)6-8/h4-6,10H,3H2,1-2H3,(H,13,14)
• InChIKey: NMMDCNBSSRFWTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03422260
• PubChem SID: 160989016
• PubChem CID: 19619682

CALCULATED PROPERTIES

• Acid pKa: 3.5908303
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5981084
• LogD (pH = 7.4): 0.15609315
• Log P: 3.5023105
• Molar Refractivity: 57.4697 cm^3
• Polarizability: 22.55157 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