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Atomfair 3,5-Bis(trifluoromethyl)benzenethiol C8H4F6S CAS 130783-02-7

3,5-Bis(trifluoromethyl)benzenethiol (CAS No. 130783-02-7) is a high-purity organosulfur compound with the molecular formula C8H4F6S . This specialized reagent features a benzene ring substituted with two trifluoromethyl (–CF3) groups at the 3 and 5 positions and a thiol (–SH) functional group, making it a valuable building block for advanced organic synthesis. Its unique structure imparts exceptional electron-withdrawing properties and reactivity, particularly in nucleophilic aromatic substitution and metal-catalyzed coupling reactions. Offered as a clear to pale yellow liquid with ≥95% purity (GC), it is rigorously tested for consistency and stored under inert conditions to ensure stability. Ideal for pharmaceutical intermediates, ligand design,…

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Description

3,5-Bis(trifluoromethyl)benzenethiol (CAS No. 130783-02-7) is a high-purity organosulfur compound with the molecular formula C8H4F6S. This specialized reagent features a benzene ring substituted with two trifluoromethyl (–CF3) groups at the 3 and 5 positions and a thiol (–SH) functional group, making it a valuable building block for advanced organic synthesis. Its unique structure imparts exceptional electron-withdrawing properties and reactivity, particularly in nucleophilic aromatic substitution and metal-catalyzed coupling reactions. Offered as a clear to pale yellow liquid with ≥95% purity (GC), it is rigorously tested for consistency and stored under inert conditions to ensure stability. Ideal for pharmaceutical intermediates, ligand design, and materials science applications requiring fluorinated aromatic thiols.

Properties

  • CAS Number: 130783-02-7
  • Complexity: 198
  • IUPAC Name: 3,5-bis(trifluoromethyl)benzenethiol
  • InChI: InChI=1S/C8H4F6S/c9-7(10,11)4-1-5(8(12,13)14)3-6(15)2-4/h1-3,15H
  • InChI Key: KCAQWPZIMLLEAF-UHFFFAOYSA-N
  • Exact Mass: 245.99379027
  • Molecular Formula: C8H4F6S
  • Molecular Weight: 246.17
  • SMILES: C1=C(C=C(C=C1C(F)(F)F)S)C(F)(F)F
  • Topological: 1
  • Monoisotopic Mass: 245.99379027
  • Synonyms: 3,5-Bis(trifluoromethyl)benzenethiol, 130783-02-7, DTXSID20333802, DTXCID90284892, 626-137-1, 3,5-Bis(trifluoromethyl)thiophenol, 3,5-bis(trifluoromethyl)benzene-1-thiol, C8H4F6S, MFCD00042273, Benzenethiol, 3,5-bis(trifluoromethyl)-, SCHEMBL440730, SCHEMBL2095504, CHEMBL4632641, BBL103117, SBB100096, STL556927, 3,5-bis(trifluoromethyl)-benzenethiol, AKOS005254445, CS-W009357, PS-7523, 3,5-Bis(trifluoromethyl)benzenethiol #, AC-14119, 3,5-Bis(trifluoromethyl)benzenethiol, 97%, DB-041986, B2391, ST50827662, EN300-1929054

Application

3,5-Bis(trifluoromethyl)benzenethiol serves as a critical precursor in the synthesis of fluorinated ligands for transition metal catalysis, enhancing electron deficiency in catalytic systems. It is employed in pharmaceutical research to develop bioactive molecules with improved metabolic stability via CF3 incorporation. The compound also finds use in materials science for modifying surface properties of polymers and creating sulfur-containing fluorinated architectures.

Safety and Hazards

GHS Hazard Statements

  • H302 (10.2%): Harmful if swallowed [Warning Acute toxicity, oral]
  • H312 (10.2%): Harmful in contact with skin [Warning Acute toxicity, dermal]
  • H315 (98%): Causes skin irritation [Warning Skin corrosion/irritation]
  • H319 (98%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
  • H332 (10.2%): Harmful if inhaled [Warning Acute toxicity, inhalation]
  • H335 (95.9%): 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

  • Skin Irrit. 2 (98%)
  • Eye Irrit. 2 (98%)
  • STOT SE 3 (95.9%)

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

Disclaimer

Intended Use & Restrictions

This product is sold exclusively for laboratory research, analytical testing, or non-commercial purposes.

  • Strictly prohibited: Resale, repackaging, or formulation into commercial products.
  • Not approved for human/animal use, diagnostics, or manufacturing (including pharmaceuticals, agrochemicals, or consumer goods).

Patent & Regulatory Compliance

Certain molecules may be protected by active patents or regulatory restrictions.

  • Buyers must independently verify patent status (e.g., via USPTO/EPO/CNIPA) and comply with local laws.
  • Atomfair LLC does not provide legal assurances regarding patent non-infringement or jurisdictional compliance.

Liability Release

By purchasing, the buyer agrees to:

  • Use this product only as permitted by law.
  • Indemnify Atomfair LLC against all claims arising from misuse, patent infringement, or regulatory violations.

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