Description

Isopropyl trifluoroacetate (CAS 400-38-4) is a high-purity fluorinated ester with the molecular formula C₅H₇F₃O₂, widely utilized in organic synthesis and pharmaceutical research. This compound, also known as propan-2-yl 2,2,2-trifluoroacetate, features a reactive trifluoroacetyl group, making it an excellent acylating agent for sensitive substrates. Its low boiling point and volatility ensure efficient reaction control in laboratory-scale applications. Packaged under inert gas to maintain stability, our Isopropyl trifluoroacetate is rigorously tested via GC/MS and NMR to guarantee ≥98% purity, meeting the stringent demands of catalysis, peptide chemistry, and specialty material synthesis. Available in amber glass bottles or custom bulk quantities to support your R&D and production needs.

Properties

• CAS Number: 400-38-4
• Complexity: 127
• IUPAC Name: isopropyl 2,2,2-trifluoroacetate
• InChI: InChI=1S/C5H7F3O2/c1-3(2)10-4(9)5(6,7)8/h3H,1-2H3
• InChI Key: ASAXRKSDVDALDT-UHFFFAOYSA-N
• Exact Mass: 156.03981395
• Molecular Formula: C5H7F3O2
• Molecular Weight: 156.10
• SMILES: CC(C)OC(=O)C(F)(F)F
• Topological: 26.3
• Monoisotopic Mass: 156.03981395
• Synonyms: Isopropyl trifluoroacetate, 400-38-4, Acetic acid, trifluoro-, 1-methylethyl ester, EINECS 206-922-1, DTXSID80193060, Trifluoroacetic acid, isopropyl ester, DTXCID90115551, 206-922-1, asaxrksdvdaldt-uhfffaoysa-n, isopropyltrifluoroacetate, propan-2-yl 2,2,2-trifluoroacetate, iso-propyl trifluoroacetate, Isopropyl 2,2,2-trifluoroacetate, MFCD00013566, Prop-2-yl trifluoroacetate, 1-methylethyl trifluoroacetate, SCHEMBL826905, Isopropyl 2,2,2-trifluoroethanoate, methylethyl 2,2,2-trifluoroacetate, Trifluoroacetic Acid Isopropyl Ester, SBB087113, AKOS005064006, FS-4011, DB-049513, CS-0154177, NS00030710, propan-2-yl 2,2,2-tris(fluoranyl)ethanoate, T1761, 2,2,2-trifluoroacetic acid propan-2-yl ester, D92522, A824862

Application

Isopropyl trifluoroacetate serves as a versatile reagent for introducing trifluoroacetyl groups in nucleoside and peptide modifications. It is particularly valuable in the synthesis of fluorinated analogs for drug discovery due to its mild reaction conditions. The compound also acts as a solvent or intermediate in agrochemical and material science applications.

Safety and Hazards

GHS Hazard Statements

• H225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids]
• H314 (98%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
• H335 (87.8%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Precautionary Statements

• P210, P233, P240, P241, P242, P243, P260, P261, P264, P271, P280, P301+P330+P331, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P319, P321, P363, P370+P378, P403+P233, P403+P235, P405, and P501

Hazard Classes and Categories

• Flam. Liq. 2 (100%)
• Skin Corr. 1B (98%)
• STOT SE 3 (87.8%)

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