Description

2-Methyl-5-nitrophenyl trifluoromethanesulphonate (CAS No. 1195931-65-7) is a high-purity sulfonate ester compound with the molecular formula C₈H₆F₃NO₅S. This specialized chemical is widely utilized in organic synthesis, particularly as an electrophilic reagent for introducing the trifluoromethanesulfonate (triflate) group into aromatic systems. The presence of both a methyl and nitro substituent on the phenyl ring enhances its reactivity in cross-coupling reactions, such as Suzuki-Miyaura and Stille couplings. With a purity grade suitable for research and industrial applications, this compound is rigorously tested via HPLC, GC, and NMR to ensure consistency and performance. Proper storage under inert conditions is recommended to maintain stability.

Properties

• CAS Number: 1195931-65-7
• Complexity: 410
• IUPAC Name: (2-methyl-5-nitro-phenyl) trifluoromethanesulfonate
• InChI: InChI=1S/C8H6F3NO5S/c1-5-2-3-6(12(13)14)4-7(5)17-18(15,16)8(9,10)11/h2-4H,1H3
• InChI Key: WTSMAYFALLTGPR-UHFFFAOYSA-N
• Exact Mass: 284.99187795
• Molecular Formula: C8H6F3NO5S
• Molecular Weight: 285.20
• SMILES: CC1=C(C=C(C=C1)[N+](=O)[O-])OS(=O)(=O)C(F)(F)F
• Topological: 97.6
• Monoisotopic Mass: 284.99187795
• Synonyms: 2-Methyl-5-nitrophenyl trifluoromethanesulphonate, 1195931-65-7, H42165

Application

2-Methyl-5-nitrophenyl trifluoromethanesulphonate serves as a versatile intermediate in pharmaceutical and agrochemical synthesis, enabling the formation of carbon-carbon and carbon-heteroatom bonds. It is particularly valuable in palladium-catalyzed cross-coupling reactions to construct complex aromatic frameworks. Researchers also employ it in the development of fluorinated organic compounds for materials science applications. Its electron-withdrawing nitro group enhances reactivity in nucleophilic aromatic substitution reactions.

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