Description

Ethyl 3,3,3-trifluoro-2-oxopropanoate (CAS No. 13081-18-0) is a high-purity fluorinated ester compound with the molecular formula C₅H₅F₃O₃. This specialty chemical is widely utilized in organic synthesis, pharmaceutical intermediates, and agrochemical research due to its reactive trifluoromethyl and keto-ester functionalities. The compound is supplied as a clear, colorless to pale yellow liquid with a characteristic ester-like odor, and it is stored under inert conditions to ensure stability. With a purity of ≥98% (GC), it is ideal for precision applications in medicinal chemistry, fluorination reactions, and as a building block for complex molecular architectures. Proper handling in a well-ventilated environment and storage at 2-8°C is recommended to maintain its integrity.

Properties

• CAS Number: 13081-18-0
• Complexity: 172
• IUPAC Name: ethyl 3,3,3-trifluoro-2-oxo-propanoate
• InChI: InChI=1S/C5H5F3O3/c1-2-11-4(10)3(9)5(6,7)8/h2H2,1H3
• InChI Key: KJHQVUNUOIEYSV-UHFFFAOYSA-N
• Exact Mass: 170.01907850
• Molecular Formula: C5H5F3O3
• Molecular Weight: 170.09
• SMILES: CCOC(=O)C(=O)C(F)(F)F
• Topological: 43.4
• Monoisotopic Mass: 170.01907850
• Synonyms: 13081-18-0, ethyl 3,3,3-trifluoro-2-oxopropanoate, 603-440-7, Ethyl Trifluoropyruvate, Ethyl 3,3,3-trifluoropyruvate, ethyltrifluoropyruvate, Trifluoropyruvic Acid Ethyl Ester, MFCD00114935, C5H5F3O3, 3,3,3-Trifluoro-2-oxopropanoic Acid Ethyl Ester; Ethyl 2-Oxo-3,3,3-trifluoropropanoate; Ethyl 3,3,3-Trifluoropyruvate; Ethyl 3,3,3-Trifluoro-2-oxopropanoate; Ethyl Trifluoropyruvate;, ethyl trifluorpyruvate, Propanoic acid, 3,3,3-trifluoro-2-oxo-, ethyl ester, ethyl-trifluoropyruvate, 3,3,3-trifluoro-2-oxopropanoic acid ethyl ester, SCHEMBL166910, Ethyl 3,3,3 trifluoropyruvate, DTXSID50371934, FD2022, SBB088358, AKOS005063330, ethyl3,3,3-trifluoro-2-oxopropanoate, CS-W002381, Ethyl 3,3,3-trifluoropyruvate, 97%, FT55208, ethyl-3,3,3-trifluoro-2-oxopropanoate, LS-13035, DB-001378, T1434, EN300-86358, 3,3,3-Trifluoro-2-oxopropionic acid ethyl ether, A806153, ethyl 3,3,3-tris(fluoranyl)-2-oxidanylidene-propanoate, F0001-0412

Application

Ethyl 3,3,3-trifluoro-2-oxopropanoate serves as a versatile reagent in the synthesis of trifluoromethylated compounds, which are critical in drug discovery and material science. It is commonly employed as a precursor for fluorinated heterocycles and bioactive molecules due to its ability to introduce the trifluoromethyl group under mild conditions. Researchers also use it in cross-coupling reactions and as a substrate for nucleophilic additions to access chiral fluorinated intermediates. Its applications extend to the development of agrochemicals and advanced polymers with enhanced thermal and chemical resistance.

Safety and Hazards

GHS Hazard Statements

• H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
• H302 (85.2%): Harmful if swallowed [Warning Acute toxicity, oral]
• H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
• H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• H335 (96.3%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Precautionary Statements

• P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501

Hazard Classes and Categories

• Flam. Liq. 3 (100%)
• Acute Tox. 4 (85.2%)
• Skin Irrit. 2 (100%)
• Eye Irrit. 2 (100%)
• STOT SE 3 (96.3%)

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