Description

2-(Tert-butyl)phenyl trifluoromethanesulfonate (CAS No. 198206-03-0) is a high-purity, organosulfur compound with the molecular formula C₁₁H₁₃F₃O₃S. This specialized reagent is widely used in organic synthesis, particularly as a versatile triflate ester intermediate for nucleophilic substitution reactions, cross-coupling reactions, and as a precursor in the synthesis of complex aromatic systems. The compound features a tert-butyl group ortho to the reactive trifluoromethanesulfonate (triflate) moiety, offering steric influence in reaction pathways. Supplied as a clear to pale-yellow liquid, it is packaged under inert gas to ensure stability and optimal performance. Suitable for use in pharmaceutical research, material science, and advanced chemical synthesis, this product is rigorously tested for purity (typically ≥95% by GC or HPLC) and is available in various quantities to meet both research and bulk-scale demands.

Properties

• CAS Number: 198206-03-0
• Complexity: 376
• IUPAC Name: (2-tert-butylphenyl) trifluoromethanesulfonate
• InChI: InChI=1S/C11H13F3O3S/c1-10(2,3)8-6-4-5-7-9(8)17-18(15,16)11(12,13)14/h4-7H,1-3H3
• InChI Key: AZQMAJJXUBCFCX-UHFFFAOYSA-N
• Exact Mass: 282.05374993
• Molecular Formula: C11H13F3O3S
• Molecular Weight: 282.28
• SMILES: CC(C)(C)C1=CC=CC=C1OS(=O)(=O)C(F)(F)F
• Topological: 51.8
• Monoisotopic Mass: 282.05374993
• Synonyms: 2-(tert-butyl)phenyl trifluoromethanesulfonate, 198206-03-0, o-(tert-butyl)phenyl trifluoromethanesulfonate, 2-tert-butylphenyl trifluoromethanesulfonate, SCHEMBL1997201, MFCD34706433, DB-133944, G67830

Application

2-(Tert-butyl)phenyl trifluoromethanesulfonate serves as a key electrophile in Pd-catalyzed cross-coupling reactions (e.g., Suzuki, Heck, or Stille couplings) due to the excellent leaving-group properties of the triflate moiety. It is employed in the synthesis of sterically hindered biaryl systems for pharmaceutical intermediates and ligand frameworks. The compound also finds use in polymer chemistry as a monomer for functionalized aromatic polymers with tailored thermal and electronic properties.

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