Description

3-Fluoro-5-(trifluoromethyl)phenylacetonitrile (CAS No. 239087-12-8) is a high-purity fluorinated aromatic nitrile compound with the molecular formula C₉H₅F₄N. This specialty chemical is characterized by its unique trifluoromethyl and fluoro substituents on the phenyl ring, which enhance its reactivity and utility in advanced synthetic applications. Ideal for pharmaceutical intermediates, agrochemical research, and material science, this compound is rigorously tested to ensure ≥98% purity (HPLC/GC). Supplied in sealed, light-resistant containers under inert gas to prevent degradation. Suitable for nucleophilic substitution, cross-coupling reactions, and as a precursor for heterocyclic scaffolds. MSDS and analytical certificates available upon request.

Properties

• CAS Number: 239087-12-8
• Complexity: 239
• IUPAC Name: 2-[3-fluoro-5-(trifluoromethyl)phenyl]acetonitrile
• InChI: InChI=1S/C9H5F4N/c10-8-4-6(1-2-14)3-7(5-8)9(11,12)13/h3-5H,1H2
• InChI Key: HKCQBEWZJZKBQM-UHFFFAOYSA-N
• Exact Mass: 203.03581181
• Molecular Formula: C9H5F4N
• Molecular Weight: 203.14
• SMILES: C1=C(C=C(C=C1C(F)(F)F)F)CC#N
• Topological: 23.8
• Monoisotopic Mass: 203.03581181
• Synonyms: 3-Fluoro-5-(trifluoromethyl)phenylacetonitrile, 239087-12-8, DTXSID40372172, DTXCID40323205, 2-[3-fluoro-5-(trifluoromethyl)phenyl]acetonitrile, 3-Fluoro-5-(trifluoromethyl)benzyl cyanide, MFCD00061181, 2-(3-fluoro-5-(trifluoromethyl)phenyl)acetonitrile, Benzeneacetonitrile, 3-fluoro-5-(trifluoromethyl)-, 3-fluoro-5-(trifluoromethyl)-phenylacetonitrile, SCHEMBL624478, CK1018, SBB064378, AKOS005064040, AC-9791, PS-8167, SY106572, 3-fluoro-5-trifluoromethylphenylacetonitrile, CS-0100198, ST51041531, 2-[3-fluoro-5-(trifluoromethyl)phenyl]ethanenitrile, 2-[5-fluoro-3-(trifluoromethyl)phenyl]ethanenitrile

Application

3-Fluoro-5-(trifluoromethyl)phenylacetonitrile serves as a versatile building block in medicinal chemistry for the synthesis of fluorinated drug candidates, particularly kinase inhibitors and CNS-targeting molecules. Its electron-withdrawing groups facilitate Pd-catalyzed coupling reactions in agrochemical development. The compound is also employed in materials science for creating liquid crystals and fluorinated polymers with enhanced thermal stability.

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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