Description

Pentafluorophenyl Trifluoromethanesulfonate (CAS No. 60129-85-3) is a highly specialized fluorinated sulfonate ester with the molecular formula C₇F₈O₃S. This compound, also known by its IUPAC name (2,3,4,5,6-pentafluorophenyl) trifluoromethanesulfonate, is a valuable reagent in synthetic organic chemistry, particularly in electrophilic aromatic substitution and as a precursor for introducing pentafluorophenyl groups. Its unique structure, featuring a perfluorinated aromatic ring and a highly reactive trifluoromethanesulfonate (triflate) leaving group, makes it an essential tool for researchers working in fluorochemistry, pharmaceuticals, and materials science. The compound is supplied as a high-purity liquid or solution, ensuring optimal performance in demanding applications. Proper handling under inert conditions is recommended due to its moisture sensitivity.

Properties

• CAS Number: 60129-85-3
• Complexity: 401
• IUPAC Name: (2,3,4,5,6-pentafluorophenyl) trifluoromethanesulfonate
• InChI: InChI=1S/C7F8O3S/c8-1-2(9)4(11)6(5(12)3(1)10)18-19(16,17)7(13,14)15
• InChI Key: OTTBRWDUQHDNBY-UHFFFAOYSA-N
• Exact Mass: 315.94404033
• Molecular Formula: C7F8O3S
• Molecular Weight: 316.13
• SMILES: C1(=C(C(=C(C(=C1F)F)F)F)F)OS(=O)(=O)C(F)(F)F
• Topological: 51.8
• Monoisotopic Mass: 315.94404033
• Synonyms: pentafluorophenyl trifluoromethanesulfonate, 60129-85-3, DTXSID10434670, DTXCID10385496, 808-204-9, Perfluorophenyl trifluoromethanesulfonate, Pentafluorophenyl triflate, (2,3,4,5,6-pentafluorophenyl) trifluoromethanesulfonate, Pentafluorophenyl trifluoromethanesulphonate, MFCD07784319, C7F8O3S, SCHEMBL775660, Trifluoromethanesulfonic Acid Pentafluorophenyl Ester, OTTBRWDUQHDNBY-UHFFFAOYSA-N, BBL104042, STL557856, AKOS016015577, Perfluorophenyltrifluoromethanesulfonate, MS-20770, CS-0182179, P2188, T72685

Application

Pentafluorophenyl Trifluoromethanesulfonate is widely used as a versatile reagent in organic synthesis, particularly for introducing pentafluorophenyl groups into target molecules. It serves as an excellent electrophile in aromatic substitution reactions and as a precursor for more complex fluorinated compounds. Researchers utilize this compound in the development of pharmaceuticals, agrochemicals, and specialty materials where fluorinated moieties are desired. Its strong electron-withdrawing properties make it valuable in catalysis and as a building block for advanced materials with unique electronic characteristics.

Safety and Hazards

GHS Hazard Statements

• H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
• H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• H335 (66.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Precautionary Statements

• P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

Hazard Classes and Categories

• Skin Irrit. 2 (100%)
• Eye Irrit. 2 (100%)
• STOT SE 3 (66.7%)

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