ethyl 3-(4-chloro-2-fluorophenyl)-3-oxopropanoate

• ChemBase ID: 246959
• Molecular Formular: C11H10ClFO3
• Molecular Mass: 244.6467032
• Monoisotopic Mass: 244.03025008
• SMILES: c1(C(=O)CC(=O)OCC)c(cc(cc1)Cl)F
• Canonical SMILES: CCOC(=O)CC(=O)c1ccc(cc1F)Cl
• InChI: InChI=1S/C11H10ClFO3/c1-2-16-11(15)6-10(14)8-4-3-7(12)5-9(8)13/h3-5H,2,6H2,1H3
• InChIKey: QRRFIUQAXZIQMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(4-chloro-2-fluorophenyl)-3-oxopropanoate
• IUPAC Traditional name: ethyl 3-(4-chloro-2-fluorophenyl)-3-oxopropanoate
• Synonyms: ethyl 3-(4-chloro-2-fluorophenyl)-3-oxopropanoate

Database IDs

• MDL Number: MFCD16810306
• PubChem SID: 164302869
• PubChem CID: 11195926

CALCULATED PROPERTIES

• Acid pKa: 9.609836
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6725366
• LogD (pH = 7.4): 2.6699016
• Log P: 2.6725705
• Molar Refractivity: 57.3438 cm^3
• Polarizability: 22.037657 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.39

Product Information

• Purity: 95%