Description

Phenyl Trifluoromethyl Sulfone (CAS No. 426-58-4) is a high-purity organosulfur compound with the molecular formula C₇H₅F₃O₂S and IUPAC name trifluoromethylsulfonylbenzene. This specialty chemical is characterized by its robust trifluoromethylsulfonyl (–SO₂CF₃) functional group, which imparts exceptional electron-withdrawing properties and thermal stability. Ideal for advanced research applications, our product is synthesized under stringent quality controls to ensure >98% purity (GC), with trace metals <10 ppm. Available in crystalline form or as a solution, it is packaged under inert gas in amber glass vials to prevent degradation. Key applications include use as a precursor in pharmaceuticals, agrochemicals, and as a ligand modifier in catalysis. MSDS and analytical certificates (HPLC, NMR) are available upon request.

Properties

• CAS Number: 426-58-4
• Complexity: 256
• IUPAC Name: trifluoromethylsulfonylbenzene
• InChI: InChI=1S/C7H5F3O2S/c8-7(9,10)13(11,12)6-4-2-1-3-5-6/h1-5H
• InChI Key: UPGBQYFXKAKWQC-UHFFFAOYSA-N
• Exact Mass: 209.99623506
• Molecular Formula: C7H5F3O2S
• Molecular Weight: 210.18
• SMILES: C1=CC=C(C=C1)S(=O)(=O)C(F)(F)F
• Topological: 42.5
• Monoisotopic Mass: 209.99623506
• Synonyms: 426-58-4, Phenyl trifluoromethyl sulfone, 811-109-5, Phenyl (trifluoromethyl) sulfone, trifluoromethylsulfonylbenzene, (Trifluoromethane)sulfonylbenzene, ((trifluoromethyl)sulfonyl)benzene, MFCD00159083, phenyltrifluoromethyl sulfone, Phenyl trifluoromethylsulfone, phenyltrifluoromethylsulfone, SULFONE,PHENYL-TRIFLUOROMETHYL, Benzene, [(trifluoromethyl)sulfonyl]-, trifluoromethylphenyl sulfone, trifluoromethyl phenyl sulfone, SCHEMBL385126, SCHEMBL447764, SCHEMBL513631, SCHEMBL777153, Phenyl trifluoromethyl sulphone, DTXSID90879040, [(Trifluoromethyl)sulfonyl]benzene #, AKOS003630969, FP11234, AS-40530, SY056488, DB-298883, CS-0114496, P2195

Application

Phenyl Trifluoromethyl Sulfone serves as a versatile building block in medicinal chemistry for the synthesis of sulfonyl-containing bioactive molecules. It is employed as an electrolyte additive in lithium-ion batteries to enhance thermal stability and cycle life. The compound also acts as a key intermediate in the development of crop protection agents due to its resistance to metabolic degradation. Researchers utilize it in organocatalysis for asymmetric synthesis of chiral compounds.

Safety and Hazards

GHS Hazard Statements

• H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]
• H312 (33.3%): Harmful in contact with skin [Warning Acute toxicity, dermal]
• H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
• H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• H332 (33.3%): Harmful if inhaled [Warning Acute toxicity, inhalation]
• H335 (66.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Precautionary Statements

• P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

Hazard Classes and Categories

• Acute Tox. 4 (33.3%)
• Acute Tox. 4 (33.3%)
• Skin Irrit. 2 (100%)
• Eye Irrit. 2 (100%)
• Acute Tox. 4 (33.3%)
• STOT SE 3 (66.7%)

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Disclaimer: Sold exclusively for laboratory research. Prohibited for commercial use, diagnostics, or human/animal applications. Buyers assume all compliance liability.