2-(4-chlorophenoxy)-3-methylbutanoic acid

• ChemBase ID: 311786
• Molecular Formular: C11H13ClO3
• Molecular Mass: 228.67212
• Monoisotopic Mass: 228.05532196
• SMILES: C(=O)(C(Oc1ccc(Cl)cc1)C(C)C)O
• Canonical SMILES: CC(C(C(=O)O)Oc1ccc(cc1)Cl)C
• InChI: InChI=1S/C11H13ClO3/c1-7(2)10(11(13)14)15-9-5-3-8(12)4-6-9/h3-7,10H,1-2H3,(H,13,14)
• InChIKey: YIDWVTSSFOIVPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenoxy)-3-methylbutanoic acid
• IUPAC Traditional name: 2-(4-chlorophenoxy)-3-methylbutanoic acid
• Synonyms: 2-(4-chlorophenoxy)-3-methylbutanoic acid

Database IDs

• CAS Number: 76075-79-1
• MDL Number: MFCD05863710

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4044821
• LogD (pH = 7.4): -0.007925119
• Log P: 3.353862
• Molar Refractivity: 56.9001 cm^3
• Polarizability: 22.625454 Å^3
• Polar Surface Area: 46.53 Å^2