Description

4-Fluoro-2-(trifluoromethyl)phenylacetonitrile (CAS No. 80141-94-2) is a high-purity fluorinated aromatic nitrile compound with the molecular formula C₉H₅F₄N. This specialized chemical is widely utilized in pharmaceutical and agrochemical research due to its unique trifluoromethyl and fluoro substituents, which enhance reactivity and stability in synthetic applications. Its IUPAC name, 2-[4-fluoro-2-(trifluoromethyl)phenyl]acetonitrile, reflects its precise structural configuration. The compound is supplied as a clear to pale-yellow liquid or solid, depending on storage conditions, and should be handled under inert atmospheres to prevent degradation. Ideal for nucleophilic substitutions, cross-coupling reactions, and as a precursor for heterocyclic scaffolds, it is packaged in amber glass vials to ensure longevity and purity (typically ≥95% by GC/HPLC).

Properties

• CAS Number: 80141-94-2
• Complexity: 239
• IUPAC Name: 2-[4-fluoro-2-(trifluoromethyl)phenyl]acetonitrile
• InChI: InChI=1S/C9H5F4N/c10-7-2-1-6(3-4-14)8(5-7)9(11,12)13/h1-2,5H,3H2
• InChI Key: YTIAVOXEDRIPNR-UHFFFAOYSA-N
• Exact Mass: 203.03581181
• Molecular Formula: C9H5F4N
• Molecular Weight: 203.14
• SMILES: C1=CC(=C(C=C1F)C(F)(F)F)CC#N
• Topological: 23.8
• Monoisotopic Mass: 203.03581181
• Synonyms: 80141-94-2, 4-Fluoro-2-(trifluoromethyl)phenylacetonitrile, 2-(4-Fluoro-2-(trifluoromethyl)phenyl)acetonitrile, 2-[4-fluoro-2-(trifluoromethyl)phenyl]acetonitrile, 2-Trifluoromethyl-4-fluorobenzyl cyanide, 2-[4-fluoro-2-(trifluoromethyl)phenyl]ethanenitrile, MFCD00061182, SCHEMBL958307, DTXSID00372173, YTIAVOXEDRIPNR-UHFFFAOYSA-N, CK2061, SBB093068, AKOS015955975, AS-45859, DB-056413, CS-0269260, ST51041532, 4-fluoro-2-(trifluoromethyl)phenyl-acetonitrile, EN300-1933260, 4-Fluoro-2-(trifluoromethyl)phenylacetonitrile, 97%, 4-Fluoro-2-(trifluoromethyl)benzyl cyanide, 2-(Cyanomethyl)-5-fluorobenzotrifluoride

Application

4-Fluoro-2-(trifluoromethyl)phenylacetonitrile serves as a key intermediate in the synthesis of fluorinated pharmaceuticals, particularly in the development of kinase inhibitors and antiviral agents. Its electron-withdrawing trifluoromethyl group facilitates selective aromatic substitutions, making it valuable for constructing complex bioactive molecules. Researchers also employ it in agrochemical studies to design novel herbicides and pesticides with improved metabolic stability. The compound’s reactivity in cyano-group transformations further enables access to carboxylic acids, amides, and tetrazoles for diverse medicinal chemistry applications.

Safety and Hazards

GHS Hazard Statements

• H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
• H311 (100%): Toxic in contact with skin [Danger Acute toxicity, dermal]

Precautionary Statements

• P262, P264, P270, P280, P301+P316, P302+P352, P316, P321, P330, P361+P364, P405, and P501

Hazard Classes and Categories

• Acute Tox. 3 (100%)
• Acute Tox. 3 (100%)

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