2-(2,4-difluorophenoxy)butanoic acid

• ChemBase ID: 25689
• Molecular Formular: C10H10F2O3
• Molecular Mass: 216.1814064
• Monoisotopic Mass: 216.05980062
• SMILES: O(c1c(cc(cc1)F)F)C(C(=O)O)CC
• Canonical SMILES: CCC(C(=O)O)Oc1ccc(cc1F)F
• InChI: InChI=1S/C10H10F2O3/c1-2-8(10(13)14)15-9-4-3-6(11)5-7(9)12/h3-5,8H,2H2,1H3,(H,13,14)
• InChIKey: SOLUJUUORFCATB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-difluorophenoxy)butanoic acid
• IUPAC Traditional name: 2-(2,4-difluorophenoxy)butanoic acid
• Synonyms: 2-(2,4-Difluorophenoxy)butanoic acid

Database IDs

• MDL Number: MFCD03422236
• PubChem SID: 160988996
• PubChem CID: 16495663

CALCULATED PROPERTIES

• Acid pKa: 3.0583353
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.26112068
• LogD (pH = 7.4): -0.7969955
• Log P: 2.6702483
• Molar Refractivity: 48.0565 cm^3
• Polarizability: 18.443178 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false