methyl 4-(2,6-difluorophenyl)-2,4-dioxobutanoate

• ChemBase ID: 258361
• Molecular Formular: C11H8F2O4
• Molecular Mass: 242.1756264
• Monoisotopic Mass: 242.03906518
• SMILES: C(=O)(c1c(F)cccc1F)CC(=O)C(=O)OC
• Canonical SMILES: COC(=O)C(=O)CC(=O)c1c(F)cccc1F
• InChI: InChI=1S/C11H8F2O4/c1-17-11(16)9(15)5-8(14)10-6(12)3-2-4-7(10)13/h2-4H,5H2,1H3
• InChIKey: SINDSIHKSFOEOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(2,6-difluorophenyl)-2,4-dioxobutanoate
• IUPAC Traditional name: methyl 4-(2,6-difluorophenyl)-2,4-dioxobutanoate
• Synonyms: methyl 4-(2,6-difluorophenyl)-2,4-dioxobutanoate

Database IDs

• MDL Number: MFCD11188865
• PubChem SID: 164314271
• PubChem CID: 13771081

CALCULATED PROPERTIES

• Acid pKa: 7.438326
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.371999
• LogD (pH = 7.4): 2.0949433
• Log P: 2.3769727
• Molar Refractivity: 53.3528 cm^3
• Polarizability: 20.063864 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88 - 90°C
• Hydrophobicity(logP): 0.786

Product Information

• Purity: 95%