Description

Methyl 3,3,3-trifluoro-2-oxopropanoate (CAS No. 13089-11-7) is a high-purity fluorinated ester compound with the molecular formula C₄H₃F₃O₃. This specialty chemical is widely utilized in organic synthesis, pharmaceutical intermediates, and advanced material 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, ensuring optimal handling and storage stability under recommended conditions. Its high reactivity makes it a valuable building block for the introduction of trifluoromethyl groups into target molecules, enhancing their metabolic stability and lipophilicity. Suitable for laboratory and industrial-scale applications, this product is rigorously tested for purity and consistency to meet the stringent demands of researchers and scientists.

Properties

• CAS Number: 13089-11-7
• Complexity: 160
• IUPAC Name: methyl 3,3,3-trifluoro-2-oxo-propanoate
• InChI: InChI=1S/C4H3F3O3/c1-10-3(9)2(8)4(5,6)7/h1H3
• InChI Key: XGLLQDIWQRQROJ-UHFFFAOYSA-N
• Exact Mass: 156.00342844
• Molecular Formula: C4H3F3O3
• Molecular Weight: 156.06
• SMILES: COC(=O)C(=O)C(F)(F)F
• Topological: 43.4
• Monoisotopic Mass: 156.00342844
• Synonyms: methyl 3,3,3-trifluoro-2-oxopropanoate, 629-146-9, Methyl Trifluoropyruvate, 13089-11-7, Methyl 3,3,3-trifluoropyruvate, Trifluoropyruvic Acid Methyl Ester, Propanoic acid, 3,3,3-trifluoro-2-oxo-, methyl ester, METHYL 2-OXO-3,3,3-TRIFLUOROPROPANOATE, methyltrifluoropyruvate, MFCD00114936, SCHEMBL486217, methyl-3,3,3-trifluoropyruvate, DTXSID30370581, FD2023, SBB087105, AKOS005063372, CS-W002382, methyl3,3,3-trifluoro-2-oxopropanoate, Methyl 3,3,3-trifluoropyruvate, 97%, AS-48914, DB-001402, T1785, EN300-42930, 3,3,3-trifluoro-2-oxo-propionic acid methyl ester

Application

Methyl 3,3,3-trifluoro-2-oxopropanoate is primarily used as a key intermediate in the synthesis of fluorinated pharmaceuticals and agrochemicals. Its trifluoromethyl group is particularly valuable in drug design for improving bioavailability and metabolic resistance. The compound also serves as a precursor in the preparation of advanced materials, including liquid crystals and specialty polymers. Researchers leverage its reactivity in nucleophilic addition and condensation reactions to construct complex molecular architectures.

Safety and Hazards

GHS Hazard Statements

• H226 (97.9%): Flammable liquid and vapor [Warning Flammable liquids]
• H315 (14.6%): Causes skin irritation [Warning Skin corrosion/irritation]
• H319 (14.6%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• H335 (12.5%): 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, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501

Hazard Classes and Categories

• Flam. Liq. 3 (97.9%)
• Skin Irrit. 2 (14.6%)
• Eye Irrit. 2A (14.6%)
• STOT SE 3 (12.5%)

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Disclaimer: Sold exclusively for laboratory research. Prohibited for commercial use, diagnostics, or human/animal applications. Buyers assume all compliance liability.