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

• ChemBase ID: 264683
• Molecular Formular: C11H7Cl2FO4
• Molecular Mass: 293.0752832
• Monoisotopic Mass: 291.97054228
• SMILES: c1(C(=O)CC(=O)C(=O)OC)c(c(ccc1Cl)F)Cl
• Canonical SMILES: COC(=O)C(=O)CC(=O)c1c(Cl)ccc(c1Cl)F
• InChI: InChI=1S/C11H7Cl2FO4/c1-18-11(17)8(16)4-7(15)9-5(12)2-3-6(14)10(9)13/h2-3H,4H2,1H3
• InChIKey: XTYBQUCFNVJIAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10694857
• PubChem SID: 164320593
• PubChem CID: 43119014

CALCULATED PROPERTIES

• Acid pKa: 7.024599
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4295814
• LogD (pH = 7.4): 2.9149454
• Log P: 3.4423602
• Molar Refractivity: 62.746 cm^3
• Polarizability: 24.228142 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.139

Product Information

• Purity: 95%