Description

4-tert-Butyl-2,6-dimethylphenylsulfur trifluoride (CAS No. 947725-04-4) is a highly specialized fluorinating reagent with the molecular formula C₁₂H₁₇F₃S. This compound, also known as Fluolead, is widely recognized for its efficiency in introducing fluorine atoms into organic molecules. Its IUPAC name, (4-tert-butyl-2,6-dimethylphenyl)-trifluoro-λ⁴-sulfane, reflects its precise chemical structure. The tert-butyl and dimethylphenyl groups enhance its stability and reactivity, making it a valuable tool for synthetic chemists. This reagent is particularly useful in the preparation of fluorinated pharmaceuticals, agrochemicals, and advanced materials. It is supplied as a high-purity solid, ensuring consistent performance in demanding applications. Proper handling under inert conditions is recommended due to its moisture sensitivity.

Properties

• CAS Number: 947725-04-4
• Complexity: 230
• IUPAC Name: (4-tert-butyl-2,6-dimethyl-phenyl)-trifluoro-lambda4-sulfane
• InChI: InChI=1S/C12H17F3S/c1-8-6-10(12(3,4)5)7-9(2)11(8)16(13,14)15/h6-7H,1-5H3
• InChI Key: VRTQPEYVMHATOA-UHFFFAOYSA-N
• Exact Mass: 250.10030620
• Molecular Formula: C12H17F3S
• Molecular Weight: 250.33
• SMILES: CC1=CC(=CC(=C1S(F)(F)F)C)C(C)(C)C
• Topological: 1
• Monoisotopic Mass: 250.10030620
• Synonyms: 4-tert-Butyl-2,6-dimethylphenylsulfur Trifluoride, 641-309-6, 947725-04-4, Fluolead, (4-tert-butyl-2,6-dimethylphenyl)-trifluoro-lambda4-sulfane, 4-(tert-Butyl)-2,6-dimethylphenylsulphur trifluoride, 4-(tert-Butyl)-2,6-dimethylphenyl sulfur trifluoride, 4-tert-Butyl-2,6-dimethylphenylsulfurTrifluoride, 5-tert-Butyl-1,3-dimethyl-2-(trifluoro-lambda~4~-sulfanyl)benzene, MFCD11858620, FLUOLEAD(TM), SCHEMBL895751, 4-(tert-Butyl)-2,6-dimethylphenylsulfur trifluoride, DTXSID10657802, BBL104039, SBB100776, STL557853, XH1401, AKOS015838102, AB64903, FB60384, FS-4425, DB-340447, B3664, CS-0045133, 4-t-butyl-2,6-dimethylphenylsulfur trifluoride, 2,6-dimethyl-4-tert-butylphenylsulfur trifluoride, 5-tert-butyl-1,3-Dimethyl-2-(trifluoro-sulfanyl)benzene, Fluolead, 5-(tert-Butyl)-1,3-dimethyl-2-(trifluorothio)benzene, 5-(tert-Butyl)-1,3-dimethyl-2-(trifluorosulphanyl)benzene

Application

4-tert-Butyl-2,6-dimethylphenylsulfur trifluoride is a versatile fluorinating agent used in organic synthesis to replace hydroxyl or carbonyl groups with fluorine atoms. It is particularly effective in the synthesis of fluorinated aromatic compounds, which are key intermediates in pharmaceutical and agrochemical production. This reagent is also employed in the preparation of fluorinated polymers and specialty materials with unique properties. Its stability and selectivity make it a preferred choice for researchers working on complex fluorination reactions. Always use under controlled conditions to ensure safety and optimal results.

Safety and Hazards

GHS Hazard Statements

• H301 (98%): Toxic if swallowed [Danger Acute toxicity, oral]
• H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
• H318 (10%): Causes serious eye damage [Danger Serious eye damage/eye irritation]

Precautionary Statements

• P260, P264, P264+P265, P270, P280, P301+P316, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P363, P405, and P501

Hazard Classes and Categories

• Acute Tox. 3 (98%)
• Skin Corr. 1 (100%)
• Eye Dam. 1 (10%)

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