Description

Ethyl 3,5-difluorobenzoylformate (CAS No. 208259-57-8) is a high-purity fluorinated organic compound with the molecular formula C₁₀H₈F₂O₃. Also known as ethyl 2-(3,5-difluorophenyl)-2-oxoacetate, this ester derivative features a benzoylformate core substituted with two fluorine atoms at the 3 and 5 positions, enhancing its reactivity and utility in synthetic applications. Its precise molecular weight (214.17 g/mol) and well-defined structure make it an ideal intermediate for pharmaceutical, agrochemical, and materials science research. Available in >98% purity (HPLC/GC), this compound is supplied in rigorously tested batches to ensure consistency for sensitive reactions. Store under inert conditions (2-8°C) to maintain stability.

Properties

• CAS Number: 208259-57-8
• Complexity: 245
• IUPAC Name: ethyl 2-(3,5-difluorophenyl)-2-oxo-acetate
• InChI: InChI=1S/C10H8F2O3/c1-2-15-10(14)9(13)6-3-7(11)5-8(12)4-6/h3-5H,2H2,1H3
• InChI Key: JPTHBXHXKOKMTE-UHFFFAOYSA-N
• Exact Mass: 214.04415044
• Molecular Formula: C10H8F2O3
• Molecular Weight: 214.16
• SMILES: CCOC(=O)C(=O)C1=CC(=CC(=C1)F)F
• Topological: 43.4
• Monoisotopic Mass: 214.04415044
• Synonyms: 208259-57-8, Ethyl 3,5-difluorobenzoylformate, DTXSID70374508, DTXCID50325538, ethyl 2-(3,5-difluorophenyl)-2-oxoacetate, Benzeneacetic acid, 3,5-difluoro-alpha-oxo-, ethyl ester, 3,5-Difluoro-oxo-benzeneacetic acid ethyl ester, MFCD01319620, SCHEMBL2529911, ethyl 3,5-difluoro benzoylformate, JPTHBXHXKOKMTE-UHFFFAOYSA-N, AKOS015915739, Ethyl 3,5-difluorobenzoylformate, 96%, DB-297421, CS-0120869, (3,5-difluorophenyl)oxoacetic acid ethyl ester, E78036, EN300-378179, Benzeneacetic acid, 3,5-difluoro-?-oxo-, ethyl ester, Benzeneacetic acid, 3,5-difluoro-|A-oxo-, ethyl ester

Application

Ethyl 3,5-difluorobenzoylformate serves as a versatile building block in organic synthesis, particularly for introducing fluorinated phenylketone motifs into target molecules. Researchers utilize it in the development of protease inhibitors and kinase-targeted pharmaceuticals due to its electron-withdrawing fluorine substituents. It is also employed in ligand design for catalysis and as a precursor for fluorinated liquid crystals in advanced material science applications.

Safety and Hazards

GHS Hazard Statements

• H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
• H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Precautionary Statements

• P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

Hazard Classes and Categories

• Skin Irrit. 2 (100%)
• Eye Irrit. 2 (100%)
• STOT SE 3 (100%)

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