Description

Difluoromethyl trifluoromethanesulfonate (CAS No. 1885-46-7) is a highly specialized fluorinated sulfonate ester with the molecular formula C₂HF₅O₃S. This compound is a valuable reagent in synthetic organic chemistry, particularly for introducing the difluoromethyl group into target molecules. Its unique reactivity stems from the combination of the electron-withdrawing trifluoromethanesulfonate (triflate) group and the difluoromethyl moiety, making it an excellent electrophile for nucleophilic substitution reactions. The compound is typically supplied as a clear, colorless to pale yellow liquid with high purity (>98%) to ensure optimal performance in sensitive applications. Proper storage under inert atmosphere and low temperatures is recommended to maintain stability.

Researchers and scientists will appreciate its utility in the synthesis of fluorinated pharmaceuticals, agrochemicals, and advanced materials. Due to its highly reactive nature, handling should be performed in a fume hood with appropriate personal protective equipment (PPE). This product is ideal for laboratories focused on organofluorine chemistry, medicinal chemistry, and catalysis.

Properties

• CAS Number: 1885-46-7
• Complexity: 209
• IUPAC Name: difluoromethyl trifluoromethanesulfonate
• InChI: InChI=1S/C2HF5O3S/c3-1(4)10-11(8,9)2(5,6)7/h1H
• InChI Key: DAANAKGWBDWGBQ-UHFFFAOYSA-N
• Exact Mass: 199.95665587
• Molecular Formula: C2HF5O3S
• Molecular Weight: 200.09
• SMILES: C(OS(=O)(=O)C(F)(F)F)(F)F
• Topological: 51.8
• Monoisotopic Mass: 199.95665587
• Synonyms: Difluoromethyl trifluoromethanesulfonate, 1885-46-7, DTXSID501015841, DTXCID901473994, 808-845-4, Trifluoromethanesulfonic acid difluoromethyl ester, Difluoromethyl triflate, MFCD28054469, C2HF5O3S, Difluoromethyl triflate, 95%, SCHEMBL775774, DAANAKGWBDWGBQ-UHFFFAOYSA-, Difluoromethyltrifluoromethanesulfonate, DifluorMethyl Trifluoromethanesulfonate, AKOS025396846, difluoromethyl trifluormethanesulphonate, AT13021, difluoromethyl trifluoromethanesulphonate, MS-20545, SY272379, CS-0132174, InChI=1/C2HF5O3S/c3-1(4)10-11(8,9)2(5,6)7/h1H

Application

Difluoromethyl trifluoromethanesulfonate is widely used as a difluoromethylating agent in organic synthesis, enabling the incorporation of the difluoromethyl group into aromatic and heteroaromatic systems. It serves as a key intermediate in the preparation of biologically active compounds, including pharmaceuticals and agrochemicals. The compound’s reactivity is particularly valuable in palladium-catalyzed cross-coupling reactions and nucleophilic substitutions.

Safety and Hazards

GHS Hazard Statements

• H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
• H302 (97.6%): Harmful if swallowed [Warning Acute toxicity, oral]
• H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

Precautionary Statements

• P210, P233, P240, P241, P242, P243, P260, P264, P270, P280, P301+P317, P301+P330+P331, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P321, P330, P363, P370+P378, P403+P235, P405, and P501

Hazard Classes and Categories

• Flam. Liq. 3 (100%)
• Acute Tox. 4 (97.6%)
• Skin Corr. 1B (100%)

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