2-(2,4-difluorophenoxy)propanoic acid

• ChemBase ID: 25670
• Molecular Formular: C9H8F2O3
• Molecular Mass: 202.1548264
• Monoisotopic Mass: 202.04415056
• SMILES: O(c1c(cc(cc1)F)F)C(C(=O)O)C
• Canonical SMILES: OC(=O)C(Oc1ccc(cc1F)F)C
• InChI: InChI=1S/C9H8F2O3/c1-5(9(12)13)14-8-3-2-6(10)4-7(8)11/h2-5H,1H3,(H,12,13)
• InChIKey: WAKAFGLBHPKARJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 52043-21-7
• MDL Number: MFCD03422214
• PubChem SID: 160988977
• PubChem CID: 5147388

CALCULATED PROPERTIES

• Acid pKa: 2.8823159
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.42080918
• LogD (pH = 7.4): -1.3392776
• Log P: 2.147726
• Molar Refractivity: 43.5325 cm^3
• Polarizability: 16.644226 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