Description

Phenyl Trifluoromethanesulfonate (CAS No. 17763-67-6) is a high-purity, organosulfur compound with the molecular formula C₇H₅F₃O₃S. This reagent is widely utilized in organic synthesis as a versatile triflylating agent, enabling the introduction of the trifluoromethanesulfonyl (Tf) group into aromatic and heteroaromatic systems. Its excellent reactivity makes it ideal for nucleophilic substitution reactions, cross-coupling reactions, and as a precursor in pharmaceutical and agrochemical intermediates. The compound is supplied as a clear, colorless to pale yellow liquid with a purity of ≥98%, ensuring consistent performance in sensitive applications. Proper storage under inert conditions (e.g., nitrogen atmosphere) at 2-8°C is recommended to maintain stability.

Properties

• CAS Number: 17763-67-6
• Complexity: 272
• IUPAC Name: phenyl trifluoromethanesulfonate
• InChI: InChI=1S/C7H5F3O3S/c8-7(9,10)14(11,12)13-6-4-2-1-3-5-6/h1-5H
• InChI Key: GRJHONXDTNBDTC-UHFFFAOYSA-N
• Exact Mass: 225.99114968
• Molecular Formula: C7H5F3O3S
• Molecular Weight: 226.17
• SMILES: C1=CC=C(C=C1)OS(=O)(=O)C(F)(F)F
• Topological: 51.8
• Monoisotopic Mass: 225.99114968
• Synonyms: Phenyl trifluoromethanesulfonate, 17763-67-6, DTXSID40338354, DTXCID00289439, 628-760-4, Phenyl triflate, Methanesulfonic acid, 1,1,1-trifluoro-, phenyl ester, Methanesulfonic acid, trifluoro-, phenyl ester, MFCD00192399, phenyltrifluoromethanesulfonate, SCHEMBL23829, SCHEMBL499083, SCHEMBL780030, SCHEMBL4417910, SCHEMBL8821206, Phenyl trifluoromethanesulfonate #, Phenyl trifluoromethanesulfonate, 98%, AKOS025213101, FS-4226, SY051297, Trifluoromethanesulfonic Acid Phenyl Ester, trifluoro-methanesulfonic acid phenyl ester, CS-0121626, P1829, D92162

Application

Phenyl Trifluoromethanesulfonate is extensively used in organic synthesis as a triflylating agent for phenols, yielding aryl triflates that serve as pivotal intermediates in Pd-catalyzed cross-coupling reactions (e.g., Suzuki, Heck, and Stille couplings). It is also employed in the preparation of electron-deficient aromatics for materials science applications, including liquid crystals and OLEDs. Researchers value its role in constructing complex molecular architectures in medicinal chemistry, particularly for introducing fluorine-containing motifs.

Safety and Hazards

GHS Hazard Statements

• H301 (97.5%): Toxic if swallowed [Danger Acute toxicity, oral]
• H311 (97.5%): Toxic in contact with skin [Danger Acute toxicity, dermal]
• H314 (97.5%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

Precautionary Statements

• P260, P262, P264, P270, P280, P301+P316, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P330, P361+P364, P363, P405, and P501

Hazard Classes and Categories

• Acute Tox. 3 (97.5%)
• Acute Tox. 3 (97.5%)
• Skin Corr. 1B (97.5%)

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