methyl 4-(2,5-difluorophenyl)-2,4-dioxobutanoate

• ChemBase ID: 250106
• Molecular Formular: C11H8F2O4
• Molecular Mass: 242.1756264
• Monoisotopic Mass: 242.03906518
• SMILES: c1(C(=O)CC(=O)C(=O)OC)c(ccc(c1)F)F
• Canonical SMILES: COC(=O)C(=O)CC(=O)c1cc(F)ccc1F
• InChI: InChI=1S/C11H8F2O4/c1-17-11(16)10(15)5-9(14)7-4-6(12)2-3-8(7)13/h2-4H,5H2,1H3
• InChIKey: HCEHCVYYRVQQLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(2,5-difluorophenyl)-2,4-dioxobutanoate
• IUPAC Traditional name: methyl 4-(2,5-difluorophenyl)-2,4-dioxobutanoate
• Synonyms: methyl 4-(2,5-difluorophenyl)-2,4-dioxobutanoate

Database IDs

• MDL Number: MFCD07324746
• PubChem SID: 164306016
• PubChem CID: 4799707

CALCULATED PROPERTIES

• Acid pKa: 7.851202
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3750436
• LogD (pH = 7.4): 2.2455082
• Log P: 2.3769727
• Molar Refractivity: 53.3528 cm^3
• Polarizability: 20.06291 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145 - 147°C
• Hydrophobicity(logP): 1.236

Product Information

• Purity: 95%