Description

(3,4-Dimethylphenyl) Trifluoromethanesulfonate (CAS No. 255837-23-1) is a high-purity, organosulfur compound with the molecular formula C₉H₉F₃O₃S. This specialty chemical is widely utilized in organic synthesis, particularly as a versatile triflate ester intermediate for nucleophilic substitution and cross-coupling reactions. Its robust triflyl (OTf) group enhances reactivity in palladium-catalyzed transformations, making it invaluable for constructing complex molecular architectures. The 3,4-dimethylphenyl moiety further modulates steric and electronic properties, enabling selective functionalization. Supplied as a clear to pale-yellow liquid with >95% purity (GC), it is rigorously tested for consistency and stored under inert conditions to ensure stability. Ideal for pharmaceutical, agrochemical, and materials science research.

Properties

• CAS Number: 255837-23-1
• Complexity: 331
• IUPAC Name: (3,4-dimethylphenyl) trifluoromethanesulfonate
• InChI: InChI=1S/C9H9F3O3S/c1-6-3-4-8(5-7(6)2)15-16(13,14)9(10,11)12/h3-5H,1-2H3
• InChI Key: NEZHQSLXAUSUTO-UHFFFAOYSA-N
• Exact Mass: 254.02244980
• Molecular Formula: C9H9F3O3S
• Molecular Weight: 254.23
• SMILES: CC1=C(C=C(C=C1)OS(=O)(=O)C(F)(F)F)C
• Topological: 51.8
• Monoisotopic Mass: 254.02244980
• Synonyms: 255837-23-1, Methanesulfonic acid, trifluoro-, 3,4-dimethylphenyl ester, DTXSID70479906, DTXCID90430716, 3,4-dimethylphenyl trifluoromethanesulfonate, SCHEMBL6940149, NEZHQSLXAUSUTO-UHFFFAOYSA-N

Application

This compound serves as a key electrophile in Suzuki-Miyaura and Stille cross-coupling reactions to form biaryl systems. It is particularly effective in synthesizing sterically hindered intermediates for drug discovery programs. The triflate group’s superior leaving ability also facilitates nucleophilic aromatic substitutions under mild conditions. Researchers employ it to develop liquid crystals and conductive polymers due to its stable anionic character.

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