Description

Ethyl 4,4,4-trifluoro-2-butynoate (CAS No. 79424-03-6) is a high-purity fluorinated alkyne ester with the molecular formula C₆H₅F₃O₂. This specialized chemical compound, also known by its IUPAC name ethyl 4,4,4-trifluorobut-2-ynoate, is widely utilized in organic synthesis, pharmaceutical research, and material science due to its unique trifluoromethyl group and reactive alkyne moiety. The product is rigorously tested for quality, ensuring optimal performance in advanced applications. Available in various quantities, it is packaged under inert conditions to maintain stability and purity. Ideal for researchers and scientists seeking precision reagents for fluorination reactions or building blocks for complex molecular architectures.

Properties

• CAS Number: 79424-03-6
• Complexity: 205
• IUPAC Name: ethyl 4,4,4-trifluorobut-2-ynoate
• InChI: InChI=1S/C6H5F3O2/c1-2-11-5(10)3-4-6(7,8)9/h2H2,1H3
• InChI Key: SFDRHPQGYUYYNX-UHFFFAOYSA-N
• Exact Mass: 166.02416388
• Molecular Formula: C6H5F3O2
• Molecular Weight: 166.10
• SMILES: CCOC(=O)C#CC(F)(F)F
• Topological: 26.3
• Monoisotopic Mass: 166.02416388
• Synonyms: Ethyl 4,4,4-trifluoro-2-butynoate, 635-987-2, Ethyl 4,4,4-trifluorobut-2-ynoate, 79424-03-6, MFCD00192167, ethyl 4,4,4-trifluoro-2-butynate, ETHYL 4,4,4-TRIFLUOROBUTYNOATE, 4,4,4-Trifluoro-but-2-ynoic acid ethyl ester, C6H5F3O2, 4,4,4-trifluoro-2-butynoic acid ethyl ester, SCHEMBL126709, CHEMBL4778344, DTXSID70394009, Ethyl4,4,4-trifluorobut-2-ynoate, BBL102405, SBB087964, STL556207, AKOS005063659, Ethyl 4,4,4-trifluoro-2.-butynoate, AB04643, CS-W016066, AS-41313, PD168607, SY063070, DB-075592, Ethyl 4,4,4-trifluoro-2-butynoate, 97%, EN300-136551

Application

Ethyl 4,4,4-trifluoro-2-butynoate serves as a versatile intermediate in the synthesis of fluorinated pharmaceuticals and agrochemicals. Its trifluoromethyl group enhances metabolic stability and bioavailability in drug development. The compound is also employed in materials science for creating fluorinated polymers with unique properties. Researchers utilize it in click chemistry and cross-coupling reactions due to its reactive alkyne functionality.

Safety and Hazards

GHS Hazard Statements

• H225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids]
• H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
• H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• H335 (97.9%): 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. 2 (100%)
• Skin Irrit. 2 (100%)
• Eye Irrit. 2 (100%)
• STOT SE 3 (97.9%)

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