ethyl 4-(2,6-dichloro-3-fluorophenyl)-2,4-dioxobutanoate

• ChemBase ID: 264686
• Molecular Formular: C12H9Cl2FO4
• Molecular Mass: 307.1018632
• Monoisotopic Mass: 305.98619235
• SMILES: c1(C(=O)CC(=O)C(=O)OCC)c(c(ccc1Cl)F)Cl
• Canonical SMILES: CCOC(=O)C(=O)CC(=O)c1c(Cl)ccc(c1Cl)F
• InChI: InChI=1S/C12H9Cl2FO4/c1-2-19-12(18)9(17)5-8(16)10-6(13)3-4-7(15)11(10)14/h3-4H,2,5H2,1H3
• InChIKey: ZNWRLCTUZLOYOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(2,6-dichloro-3-fluorophenyl)-2,4-dioxobutanoate
• IUPAC Traditional name: ethyl 4-(2,6-dichloro-3-fluorophenyl)-2,4-dioxobutanoate
• Synonyms: ethyl 4-(2,6-dichloro-3-fluorophenyl)-2,4-dioxobutanoate

Database IDs

• MDL Number: MFCD12548642
• PubChem SID: 164320596
• PubChem CID: 43104782

CALCULATED PROPERTIES

• Acid pKa: 7.024017
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7863724
• LogD (pH = 7.4): 3.2713444
• Log P: 3.799168
• Molar Refractivity: 67.4946 cm^3
• Polarizability: 26.031464 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.668

Product Information

• Purity: 95%