Description

2,3,5,6-Tetrafluoro-4-(trifluoromethyl)benzenethiol (CAS No. 651-84-3) is a highly fluorinated aromatic thiol with the molecular formula C₇HF₇S. This specialized organosulfur compound is characterized by its unique perfluorinated benzene ring and reactive thiol (-SH) group, making it a valuable intermediate in advanced synthetic chemistry. Its high fluorine content imparts exceptional chemical stability, lipophilicity, and resistance to oxidation, ideal for applications in pharmaceuticals, agrochemicals, and materials science. The compound is supplied as a high-purity reagent (>95%) with strict quality control to ensure consistency for research and industrial use. Store under inert conditions to maintain stability.

Properties

• CAS Number: 651-84-3
• Complexity: 214
• IUPAC Name: 2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzenethiol
• InChI: InChI=1S/C7HF7S/c8-2-1(7(12,13)14)3(9)5(11)6(15)4(2)10/h15H
• InChI Key: BXMOMKVOHOSVJH-UHFFFAOYSA-N
• Exact Mass: 249.96871834
• Molecular Formula: C7HF7S
• Molecular Weight: 250.14
• SMILES: C1(=C(C(=C(C(=C1F)F)S)F)F)C(F)(F)F
• Topological: 1
• Monoisotopic Mass: 249.96871834
• Synonyms: 2,3,5,6-Tetrafluoro-4-(trifluoromethyl)benzenethiol, 671-607-1, 651-84-3, 4-Trifluoromethyl-2,3,5,6-tetrafluorothiophenol, 4-(Trifluoromethyl)tetrafluorothiophenol, Tetrafluoro-4-(trifluoromethyl)thiophenol, 2,3,5,6-Tetrafluoro-4-(trifluoromethyl)thiophenol, 2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzene-1-thiol, 4-(Trifluoromethyl)-2,3,5,6-tetrafluorothiophenol, MFCD00191594, SCHEMBL1436243, DTXSID20347262, BBL102243, SBB100700, STL556042, AKOS015852648, PS-10074, DB-054771, T1542, T72781, 2,3,5,6-tetra-fluoro-4-trifluoromethylbenzenethiol, 4-Mercapto-alpha,alpha,alpha,2,3,5,6-heptafluorotoluene, 4-trifluoromethyl-2,3,5,6-tetrafluorothiophenol, AldrichCPR

Application

This fluorinated benzenethiol is widely used as a key building block in the synthesis of pharmaceuticals, agrochemicals, and specialty materials. Its electron-withdrawing fluorine substituents enhance reactivity in nucleophilic aromatic substitution (S_NAr) reactions. The thiol group enables conjugation with metals or organic scaffolds for catalysts, ligands, and surface modifiers. Researchers also leverage its lipophilicity for designing bioactive molecules with improved membrane permeability.

Safety and Hazards

GHS Hazard Statements

• H301 (33.3%): Toxic if swallowed [Danger Acute toxicity, oral]
• H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
• H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• 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+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

Hazard Classes and Categories

• Acute Tox. 3 (33.3%)
• Skin Irrit. 2 (100%)
• Eye Irrit. 2 (100%)
• 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.