ethyl 2-(3,4-difluorophenyl)-2-oxoacetate

• ChemBase ID: 100707
• Molecular Formular: C10H8F2O3
• Molecular Mass: 214.1655264
• Monoisotopic Mass: 214.04415056
• SMILES: Fc1c(cc(cc1)C(=O)C(=O)OCC)F
• Canonical SMILES: CCOC(=O)C(=O)c1ccc(c(c1)F)F
• InChI: InChI=1S/C10H8F2O3/c1-2-15-10(14)9(13)6-3-4-7(11)8(12)5-6/h3-5H,2H2,1H3
• InChIKey: DYIBSNLBZKOXNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(3,4-difluorophenyl)-2-oxoacetate
• IUPAC Traditional name: ethyl 2-(3,4-difluorophenyl)-2-oxoacetate
• Synonyms: Ethyl 3,4-difluorophenylglyoxylate; Ethyl 3,4-difluorobenzoylformate

Database IDs

• MDL Number: MFCD01319619
• PubChem SID: 162087409
• PubChem CID: 2774352

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5119267
• LogD (pH = 7.4): 2.5119267
• Log P: 2.5119267
• Molar Refractivity: 48.2062 cm^3
• Polarizability: 18.064804 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant