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

• ChemBase ID: 17834
• Molecular Formular: C11H13ClO3
• Molecular Mass: 228.67212
• Monoisotopic Mass: 228.05532196
• SMILES: c1(c(cc(OC(C(=O)O)C)cc1C)C)Cl
• Canonical SMILES: OC(=O)C(Oc1cc(C)c(c(c1)C)Cl)C
• InChI: InChI=1S/C11H13ClO3/c1-6-4-9(5-7(2)10(6)12)15-8(3)11(13)14/h4-5,8H,1-3H3,(H,13,14)
• InChIKey: OGSDXLUKTYSYNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chloro-3,5-dimethylphenoxy)propanoic acid
• IUPAC Traditional name: 2-(4-chloro-3,5-dimethylphenoxy)propanoic acid
• Synonyms: 2-(4-chloro-3,5-dimethylphenoxy)propanoic acid; 2-(4-Chloro-3,5-dimethyl-phenoxy)-propionic acid

Database IDs

• CAS Number: 14234-20-9
• MDL Number: MFCD03422231
• PubChem SID: 160981141
• PubChem CID: 3164941

CALCULATED PROPERTIES

• Acid pKa: 3.6378555
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6343837
• LogD (pH = 7.4): 0.16375789
• Log P: 3.4932096
• Molar Refractivity: 57.9869 cm^3
• Polarizability: 22.47779 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false