Description

[2,3,5,6-Tetrafluoro-4-(trifluoromethyl)phenyl]acetonitrile (CAS No. 58432-61-4) is a highly fluorinated aromatic nitrile compound with the molecular formula C₉H₂F₇N. This specialized chemical features a benzene ring substituted with four fluorine atoms, a trifluoromethyl group, and an acetonitrile moiety, making it a valuable building block for advanced organic synthesis and materials science applications. The compound is characterized by its high purity (>97%) and stability under standard conditions, ensuring reliable performance in research and industrial processes. Its unique fluorinated structure offers exceptional electron-withdrawing properties, making it ideal for use in pharmaceuticals, agrochemicals, and liquid crystal materials. Proper handling in a fume hood is recommended due to its potential reactivity.

Properties

• CAS Number: 58432-61-4
• Complexity: 303
• IUPAC Name: 2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]acetonitrile
• InChI: InChI=1S/C9H2F7N/c10-5-3(1-2-17)6(11)8(13)4(7(5)12)9(14,15)16/h1H2
• InChI Key: YMMPLJAAWKZWBD-UHFFFAOYSA-N
• Exact Mass: 257.00754620
• Molecular Formula: C9H2F7N
• Molecular Weight: 257.11
• SMILES: C(C#N)C1=C(C(=C(C(=C1F)F)C(F)(F)F)F)F
• Topological: 23.8
• Monoisotopic Mass: 257.00754620
• Synonyms: 58432-61-4, [2,3,5,6-Tetrafluoro-4-(trifluoromethyl)phenyl]acetonitrile, Benzeneacetonitrile, 2,3,5,6-tetrafluoro-4-(trifluoromethyl)-, SCHEMBL1324093, SCHEMBL10341986, DTXSID50849724, YMMPLJAAWKZWBD-UHFFFAOYSA-N

Application

This compound serves as a key intermediate in the synthesis of fluorinated pharmaceuticals and agrochemicals, where its electron-deficient aromatic ring enhances metabolic stability and bioavailability. It is also utilized in the development of advanced materials, such as liquid crystals and organic semiconductors, due to its strong electron-withdrawing characteristics. Researchers employ it in cross-coupling reactions and as a precursor for heterocyclic compounds in medicinal chemistry.

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