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

• ChemBase ID: 25717
• Molecular Formular: C10H10F2O3
• Molecular Mass: 216.1814064
• Monoisotopic Mass: 216.05980062
• SMILES: C(Oc1c(cc(cc1)F)F)(C(=O)O)(C)C
• Canonical SMILES: Fc1ccc(c(c1)F)OC(C(=O)O)(C)C
• InChI: InChI=1S/C10H10F2O3/c1-10(2,9(13)14)15-8-4-3-6(11)5-7(8)12/h3-5H,1-2H3,(H,13,14)
• InChIKey: LUUNNYIKQOANCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 667413-00-5
• MDL Number: MFCD03422267
• PubChem SID: 160989024
• PubChem CID: 1531801

CALCULATED PROPERTIES

• Acid pKa: 3.0152016
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.13178995
• LogD (pH = 7.4): -0.8922677
• Log P: 2.5804918
• Molar Refractivity: 48.2458 cm^3
• Polarizability: 18.443039 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