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

• ChemBase ID: 25736
• Molecular Formular: C12H15ClO3
• Molecular Mass: 242.6987
• Monoisotopic Mass: 242.07097202
• SMILES: C(C(=O)O)(Oc1cc(c(c(c1)C)Cl)C)(C)C
• Canonical SMILES: OC(=O)C(Oc1cc(C)c(c(c1)C)Cl)(C)C
• InChI: InChI=1S/C12H15ClO3/c1-7-5-9(6-8(2)10(7)13)16-12(3,4)11(14)15/h5-6H,1-4H3,(H,14,15)
• InChIKey: VMKNHGYEWGGFQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 667436-01-3
• MDL Number: MFCD03422291
• PubChem SID: 160989043
• PubChem CID: 1531683

CALCULATED PROPERTIES

• Acid pKa: 3.703279
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1303365
• LogD (pH = 7.4): 0.62182605
• Log P: 3.9259756
• Molar Refractivity: 62.7002 cm^3
• Polarizability: 24.307674 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