Description

1,1,1,3,3,3-Hexafluoropropan-2-yl 4-methylbenzenesulfonate (CAS No. 67674-48-0) is a high-purity fluorinated sulfonate ester with the molecular formula C₁₀H₈F₆O₃S. This specialized chemical is designed for advanced research and industrial applications, offering exceptional stability and reactivity due to its hexafluoroisopropyl (HFIP) and tosylate functional groups. It is an ideal reagent for nucleophilic substitution reactions, fluorination processes, and as a precursor in pharmaceutical and agrochemical synthesis. Packaged under inert conditions to ensure maximum purity and shelf life, this compound is rigorously tested via GC/MS, NMR, and HPLC to meet the highest standards. Suitable for use in organic synthesis, catalysis, and material science research.

Properties

• CAS Number: 67674-48-0
• Complexity: 400
• IUPAC Name: [2,2,2-trifluoro-1-(trifluoromethyl)ethyl] 4-methylbenzenesulfonate
• InChI: InChI=1S/C10H8F6O3S/c1-6-2-4-7(5-3-6)20(17,18)19-8(9(11,12)13)10(14,15)16/h2-5,8H,1H3
• InChI Key: QGSVBFAODCJVIZ-UHFFFAOYSA-N
• Exact Mass: 322.00983426
• Molecular Formula: C10H8F6O3S
• Molecular Weight: 322.23
• SMILES: CC1=CC=C(C=C1)S(=O)(=O)OC(C(F)(F)F)C(F)(F)F
• Topological: 51.8
• Monoisotopic Mass: 322.00983426
• Synonyms: 67674-48-0, 2-Propanol, 1,1,1,3,3,3-hexafluoro-, 4-methylbenzenesulfonate, EINECS 266-887-3, DTXSID70886858, 2-Propanol, 1,1,1,3,3,3-hexafluoro-, 2-(4-methylbenzenesulfonate), NSC 179424, 2,2,2-Trifluoro-1-(trifluoromethyl)ethyl toluene-p-sulphonate, DTXCID001026176, 266-887-3, Hexafluoroisopropyl tosylate, 1,1,1,3,3,3-Hexafluoroisopropyl p-Toluenesulfonate, 1,1,1,3,3,3-hexafluoropropan-2-yl 4-methylbenzenesulfonate, MFCD00039262, 1,1,1,3,3,3-hexafluoroisopropyl 4-toluenesulphonate, NSC179424, SCHEMBL4125553, hexafluoroisopropyl 4-toluenesulfonate, AKOS003788890, NSC-179424, BS-48191, SY049931, DB-055054, 1,1,1,3,3,3-Hexafluoroisopropyl Tosylate, CS-0319585, H1281, NS00055939, ST51041392, D91024, EN300-12579881, 2-Propanol,1,1,3,3,3-hexafluoro-, 4-methylbenzenesulfonate, p-Toluenesulfonic Acid 1,1,1,3,3,3-Hexafluoroisopropyl Ester, 1,1,1,3,3,3-hexafluoropropan-2-yl 4-methylbenzene-1-sulfonate, 2,2,2-Trifluoro-1-(trifluoromethyl)ethyl 4-methylbenzenesulfonate, 2,2,2-Trifluoro-1-(trifluoromethyl)ethyl 4-methylbenzenesulfonate #, 2-Propanol,1,1,1,3,3,3-hexafluoro-,2-(4-methylbenzenesulfonate), Toluene-4-sulfonic acid 2,2,2-trifluoro-1-trifluoromethyl-ethyl ester

Application

This compound is widely used as a fluorinated building block in organic synthesis, particularly for introducing the hexafluoroisopropyl group into target molecules. It serves as a key intermediate in the preparation of pharmaceuticals, agrochemicals, and specialty materials. Researchers also utilize it in catalysis and polymer chemistry due to its electron-withdrawing properties.

Safety and Hazards

GHS Hazard Statements

• H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
• H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• H335 (83.3%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Precautionary Statements

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

Hazard Classes and Categories

• Skin Irrit. 2 (100%)
• Eye Irrit. 2 (100%)
• STOT SE 3 (83.3%)

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