Description

5-Fluoro-2-nitrophenyl trifluoromethanesulfonate (CAS No. 722536-31-4) is a high-purity, specialized chemical reagent with the molecular formula C₇H₃F₄NO₅S. This compound is an aryl triflate derivative featuring a fluorine substituent and a nitro group on the phenyl ring, making it a valuable intermediate in organic synthesis and pharmaceutical research. Its IUPAC name is (5-fluoro-2-nitrophenyl) trifluoromethanesulfonate, and it is characterized by its reactivity as an electrophile in cross-coupling reactions, nucleophilic substitutions, and other transformations. Ideal for researchers in medicinal chemistry, this reagent is supplied with detailed analytical data (including ¹H NMR, ¹³C NMR, and HPLC) to ensure quality and consistency. Store in a cool, dry place under inert conditions to maintain stability.

Properties

• CAS Number: 722536-31-4
• Complexity: 411
• IUPAC Name: (5-fluoro-2-nitro-phenyl) trifluoromethanesulfonate
• InChI: InChI=1S/C7H3F4NO5S/c8-4-1-2-5(12(13)14)6(3-4)17-18(15,16)7(9,10)11/h1-3H
• InChI Key: XIFGGNHOGIRZDW-UHFFFAOYSA-N
• Exact Mass: 288.96680602
• Molecular Formula: C7H3F4NO5S
• Molecular Weight: 289.16
• SMILES: C1=CC(=C(C=C1F)OS(=O)(=O)C(F)(F)F)[N+](=O)[O-]
• Topological: 97.6
• Monoisotopic Mass: 288.96680602
• Synonyms: 5-Fluoro-2-nitrophenyl trifluoromethanesulfonate, 722536-31-4, 5-Fluoro-2-nitrophenyl trifluoromethanesulphonate, SCHEMBL40551, (5-fluoro-2-nitrophenyl) trifluoromethanesulfonate, trifluoromethanesulfonic acid 5-fluoro-2-nitrophenyl ester

Application

5-Fluoro-2-nitrophenyl trifluoromethanesulfonate is widely used as a key intermediate in the synthesis of fluorinated aromatic compounds, particularly in pharmaceutical and agrochemical research. Its triflate group serves as an excellent leaving group in palladium-catalyzed cross-coupling reactions, such as Suzuki-Miyaura or Buchwald-Hartwig reactions. The nitro and fluorine substituents further enhance its utility in designing bioactive molecules, including kinase inhibitors and antimicrobial agents. Researchers also employ it in the preparation of advanced materials and ligands for catalysis.

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