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Atomfair 3-Fluoro-4-isothiocyanato-2-(trifluoromethyl)benzonitrile C9H2F4N2S CAS 1311158-94-7

3-Fluoro-4-isothiocyanato-2-(trifluoromethyl)benzonitrile (CAS No. 1311158-94-7) is a highly specialized fluorinated aromatic compound with the molecular formula C9H2F4N2S . This benzonitrile derivative features a reactive isothiocyanate group (-N=C=S) at the 4-position, a fluorine substituent at the 3-position, and a trifluoromethyl group (-CF3) at the 2-position, making it a versatile building block for organic synthesis and medicinal chemistry applications. The compound is characterized by its high purity (>95% by HPLC) and is supplied as a crystalline solid under inert conditions to ensure stability. Its unique structure enables selective modifications, particularly in the development of fluorinated heterocycles or as a linker in bioconjugation strategies.…

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Description

3-Fluoro-4-isothiocyanato-2-(trifluoromethyl)benzonitrile (CAS No. 1311158-94-7) is a highly specialized fluorinated aromatic compound with the molecular formula C9H2F4N2S. This benzonitrile derivative features a reactive isothiocyanate group (-N=C=S) at the 4-position, a fluorine substituent at the 3-position, and a trifluoromethyl group (-CF3) at the 2-position, making it a versatile building block for organic synthesis and medicinal chemistry applications. The compound is characterized by its high purity (>95% by HPLC) and is supplied as a crystalline solid under inert conditions to ensure stability. Its unique structure enables selective modifications, particularly in the development of fluorinated heterocycles or as a linker in bioconjugation strategies. Ideal for researchers in pharmaceuticals, agrochemicals, and materials science, this product is packaged in amber glass vials with strict quality control to meet analytical standards.

Properties

  • CAS Number: 1311158-94-7
  • Complexity: 352
  • IUPAC Name: 3-fluoro-4-isothiocyanato-2-(trifluoromethyl)benzonitrile
  • InChI: InChI=1S/C9H2F4N2S/c10-8-6(15-4-16)2-1-5(3-14)7(8)9(11,12)13/h1-2H
  • InChI Key: DGCPSFWIXDMEDU-UHFFFAOYSA-N
  • Exact Mass: 245.98748189
  • Molecular Formula: C9H2F4N2S
  • Molecular Weight: 246.19
  • SMILES: C1=CC(=C(C(=C1C#N)C(F)(F)F)F)N=C=S
  • Topological: 68.2
  • Monoisotopic Mass: 245.98748189
  • Synonyms: 3-Fluoro-4-isothiocyanato-2-(trifluoromethyl)benzonitrile, 1311158-94-7, SCHEMBL11939093, DGCPSFWIXDMEDU-UHFFFAOYSA-N, AKOS040768048, F20779

Application

3-Fluoro-4-isothiocyanato-2-(trifluoromethyl)benzonitrile is primarily used as a key intermediate in the synthesis of fluorinated bioactive molecules, including potential kinase inhibitors or PET radiotracers. Its isothiocyanate group allows efficient conjugation with amines or thiols, enabling the development of targeted covalent inhibitors or fluorescent probes. The trifluoromethyl and fluorine substituents enhance metabolic stability and lipophilicity, making it valuable for medicinal chemistry optimization. Researchers also employ this compound in material science for designing high-performance liquid crystals or polymers with tailored electronic properties.

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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).

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

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  • Atomfair LLC does not provide legal assurances regarding patent non-infringement or jurisdictional compliance.

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  • 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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