2-(2,4-difluorophenoxy)-3-methylbutanoic acid

• ChemBase ID: 261994
• Molecular Formular: C11H12F2O3
• Molecular Mass: 230.2079864
• Monoisotopic Mass: 230.07545068
• SMILES: O(C(C(=O)O)C(C)C)c1c(cc(cc1)F)F
• Canonical SMILES: CC(C(C(=O)O)Oc1ccc(cc1F)F)C
• InChI: InChI=1S/C11H12F2O3/c1-6(2)10(11(14)15)16-9-4-3-7(12)5-8(9)13/h3-6,10H,1-2H3,(H,14,15)
• InChIKey: DTOPCFJHOIYCNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09816529
• PubChem SID: 164317904
• PubChem CID: 18072357

CALCULATED PROPERTIES

• Acid pKa: 3.2141333
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.77121484
• LogD (pH = 7.4): -0.4077022
• Log P: 3.035221
• Molar Refractivity: 52.5281 cm^3
• Polarizability: 20.248539 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67 - 69°C
• Hydrophobicity(logP): 2.862

Product Information

• Purity: 95%