ethyl 3-(2,4-difluorophenyl)-3-oxopropanoate

• ChemBase ID: 94456
• Molecular Formular: C11H10F2O3
• Molecular Mass: 228.1921064
• Monoisotopic Mass: 228.05980062
• SMILES: O(C(=O)CC(=O)c1c(cc(cc1)F)F)CC
• Canonical SMILES: CCOC(=O)CC(=O)c1ccc(cc1F)F
• InChI: InChI=1S/C11H10F2O3/c1-2-16-11(15)6-10(14)8-4-3-7(12)5-9(8)13/h3-5H,2,6H2,1H3
• InChIKey: UFAHWLKYHPRYSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(2,4-difluorophenyl)-3-oxopropanoate
• IUPAC Traditional name: ethyl 3-(2,4-difluorophenyl)-3-oxopropanoate
• Synonyms: Ethyl 2,4-difluorobenzoylacetate; Ethyl 3-(2,4-difluorophenyl)-3-oxopropanoate

Database IDs

• CAS Number: 58101-23-8
• MDL Number: MFCD03424828
• PubChem SID: 162081110
• PubChem CID: 2758338

CALCULATED PROPERTIES

• Acid pKa: 6.146753
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1229599
• LogD (pH = 7.4): 0.9394554
• Log P: 2.2112277
• Molar Refractivity: 52.7554 cm^3
• Polarizability: 19.878819 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant