2-(2,4-dichlorophenoxy)-2-methylpropanoic acid

• ChemBase ID: 25729
• Molecular Formular: C10H10Cl2O3
• Molecular Mass: 249.0906
• Monoisotopic Mass: 248.00069954
• SMILES: C(Oc1c(cc(cc1)Cl)Cl)(C(=O)O)(C)C
• Canonical SMILES: Clc1ccc(c(c1)Cl)OC(C(=O)O)(C)C
• InChI: InChI=1S/C10H10Cl2O3/c1-10(2,9(13)14)15-8-4-3-6(11)5-7(8)12/h3-5H,1-2H3,(H,13,14)
• InChIKey: DVCPZLUILSFNDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-dichlorophenoxy)-2-methylpropanoic acid
• IUPAC Traditional name: 2-(2,4-dichlorophenoxy)-2-methylpropanoic acid
• Synonyms: 2-(2,4-Dichlorophenoxy)-2-methylpropanoic acid

Database IDs

• CAS Number: 1914-66-5
• MDL Number: MFCD03422281
• PubChem SID: 160989036
• PubChem CID: 251423

CALCULATED PROPERTIES

• Acid pKa: 3.065952
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1010679
• LogD (pH = 7.4): 0.036957845
• Log P: 3.5031774
• Molar Refractivity: 57.4226 cm^3
• Polarizability: 22.761173 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