ethyl 3-oxo-3-(2,4,5-trifluorophenyl)propanoate

• ChemBase ID: 6584
• Molecular Formular: C11H9F3O3
• Molecular Mass: 246.1825696
• Monoisotopic Mass: 246.05037881
• SMILES: c1(c(cc(c(c1)C(=O)CC(=O)OCC)F)F)F
• Canonical SMILES: CCOC(=O)CC(=O)c1cc(F)c(cc1F)F
• InChI: InChI=1S/C11H9F3O3/c1-2-17-11(16)5-10(15)6-3-8(13)9(14)4-7(6)12/h3-4H,2,5H2,1H3
• InChIKey: OTCJYVJORKMTHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-oxo-3-(2,4,5-trifluorophenyl)propanoate
• IUPAC Traditional name: ethyl 3-oxo-3-(2,4,5-trifluorophenyl)propanoate
• Synonyms: Ethyl 2,4,5-trifluorobenzoylacetate; Ethyl (2,4,5-trifluorobenzoyl)acetate; Ethyl 3-oxo-3-(2,4,5-trifluorophenyl)propanoate

Database IDs

• CAS Number: 98349-24-7
• MDL Number: MFCD00792431
• PubChem SID: 160969891
• PubChem CID: 2758933

CALCULATED PROPERTIES

• Acid pKa: 5.903444
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.209479
• LogD (pH = 7.4): 0.85257334
• Log P: 2.3539295
• Molar Refractivity: 52.9718 cm^3
• Polarizability: 19.732407 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63-64°C; 66-68°C
• Boiling Point: 92°C/0.08mm

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false