ethyl 2-(3,5-difluorophenyl)-2-oxoacetate

• ChemBase ID: 150044
• Molecular Formular: C10H8F2O3
• Molecular Mass: 214.1655264
• Monoisotopic Mass: 214.04415056
• SMILES: CCOC(=O)C(=O)c1cc(cc(c1)F)F
• Canonical SMILES: CCOC(=O)C(=O)c1cc(F)cc(c1)F
• InChI: InChI=1S/C10H8F2O3/c1-2-15-10(14)9(13)6-3-7(11)5-8(12)4-6/h3-5H,2H2,1H3
• InChIKey: JPTHBXHXKOKMTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(3,5-difluorophenyl)-2-oxoacetate
• IUPAC Traditional name: ethyl 2-(3,5-difluorophenyl)-2-oxoacetate
• Synonyms: Ethyl 3,5-difluorophenylglyoxylate; Ethyl 3,5-difluorobenzoylformate; 3,5-二氟苯乙醛酸乙酯; 3,5-二氟苯甲酰甲酸乙酯

Database IDs

• CAS Number: 208259-57-8
• MDL Number: MFCD01319620
• PubChem SID: 24873766; 162244206
• PubChem CID: 2758827

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: 18.06747 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 247.4 °C(lit.)
• Flash Point: 149 °F; 65 °C
• Density: 1.27 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.482(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 96%
• Linear Formula: F2C6H3COCO2C2H5

DETAILS

Sigma Aldrich - 514675

Packaging
5 g in glass bottle