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

• ChemBase ID: 18223
• Molecular Formular: C11H13ClO3
• Molecular Mass: 228.67212
• Monoisotopic Mass: 228.05532196
• SMILES: C(C(=O)O)(Oc1cc(c(cc1)Cl)C)(C)C
• Canonical SMILES: OC(=O)C(Oc1ccc(c(c1)C)Cl)(C)C
• InChI: InChI=1S/C11H13ClO3/c1-7-6-8(4-5-9(7)12)15-11(2,3)10(13)14/h4-6H,1-3H3,(H,13,14)
• InChIKey: YPACJSWITQPMFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chloro-3-methylphenoxy)-2-methylpropanoic acid
• IUPAC Traditional name: 2-(4-chloro-3-methylphenoxy)-2-methylpropanoic acid
• Synonyms: 2-(4-Chloro-3-methyl-phenoxy)-2-methyl-propionic acid; 2-(4-chloro-3-methylphenoxy)-2-methylpropanoic acid

Database IDs

• CAS Number: 62443-89-4
• MDL Number: MFCD01697494
• PubChem SID: 160981530
• PubChem CID: 1531518

CALCULATED PROPERTIES

• Acid pKa: 3.5475466
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4666344
• LogD (pH = 7.4): 0.051920775
• Log P: 3.412554
• Molar Refractivity: 57.659 cm^3
• Polarizability: 22.551485 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