ethyl 3-(2,4-dichloro-5-fluorophenyl)-3-oxopropanoate

• ChemBase ID: 97084
• Molecular Formular: C11H9Cl2FO3
• Molecular Mass: 279.0917632
• Monoisotopic Mass: 277.99127773
• SMILES: Clc1c(cc(c(c1)Cl)F)C(=O)CC(=O)OCC
• Canonical SMILES: CCOC(=O)CC(=O)c1cc(F)c(cc1Cl)Cl
• InChI: InChI=1S/C11H9Cl2FO3/c1-2-17-11(16)5-10(15)6-3-9(14)8(13)4-7(6)12/h3-4H,2,5H2,1H3
• InChIKey: POKPUCWXUHWGMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(2,4-dichloro-5-fluorophenyl)-3-oxopropanoate
• IUPAC Traditional name: ethyl 3-(2,4-dichloro-5-fluorophenyl)-3-oxopropanoate
• Synonyms: Ethyl 2,4-dichloro-5-fluorobenzoylacetate; Ethyl 3-(2,4-dichloro-5-fluorophenyl)-3-oxopropanoate 97%

Database IDs

• CAS Number: 86483-51-4
• MDL Number: MFCD03094232
• PubChem SID: 162083708
• PubChem CID: 2774350

CALCULATED PROPERTIES

• Acid pKa: 5.7730484
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0911465
• LogD (pH = 7.4): 1.651406
• Log P: 3.2766151
• Molar Refractivity: 62.1486 cm^3
• Polarizability: 24.038464 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant