Description

3-Chlorophenyl trifluoromethanesulfonate (CAS No. 86364-03-6) is a high-purity organosulfur compound with the molecular formula C₇H₄ClF₃O₃S. This reagent is widely utilized in organic synthesis, particularly as a versatile triflate ester intermediate for nucleophilic substitution reactions, cross-coupling reactions, and as a precursor in pharmaceutical and agrochemical manufacturing. Its IUPAC name is (3-chlorophenyl) trifluoromethanesulfonate, and it is characterized by its stability under inert conditions, making it suitable for sensitive synthetic applications. Available in >98% purity (GC), this product is rigorously tested for consistency and packaged under nitrogen to ensure long-term stability. Ideal for researchers in medicinal chemistry, catalysis, and materials science.

Properties

• CAS Number: 86364-03-6
• Complexity: 308
• IUPAC Name: (3-chlorophenyl) trifluoromethanesulfonate
• InChI: InChI=1S/C7H4ClF3O3S/c8-5-2-1-3-6(4-5)14-15(12,13)7(9,10)11/h1-4H
• InChI Key: HAAREQSQJCPQGF-UHFFFAOYSA-N
• Exact Mass: 259.9521773
• Molecular Formula: C7H4ClF3O3S
• Molecular Weight: 260.62
• SMILES: C1=CC(=CC(=C1)Cl)OS(=O)(=O)C(F)(F)F
• Topological: 51.8
• Monoisotopic Mass: 259.9521773
• Synonyms: 86364-03-6, 3-chlorophenyl trifluoromethanesulfonate, DTXSID20522794, DTXCID10473600, 3-Chlorophenyl trifluoromethanesulphonate, Methanesulfonic acid, trifluoro-, 3-chlorophenyl ester, (3-chlorophenyl) trifluoromethanesulfonate, 3-Chlorophenyl triflate, SCHEMBL84587, SCHEMBL3429098, MFCD25541794, 3-Chlorophenyltrifluoromethanesulfonate, AKOS038287395, BS-46020, CS-0459238, E83920

Application

3-Chlorophenyl trifluoromethanesulfonate is a key triflating agent used to introduce the triflate (^–OTf) group into aromatic systems, enabling subsequent palladium-catalyzed cross-coupling reactions (e.g., Suzuki, Heck). It serves as an electrophile in nucleophilic aromatic substitutions for synthesizing chiral ligands or bioactive molecules. The compound is also employed in polymer chemistry to modify aromatic monomers for high-performance materials.

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