Description

4-Fluoro-3-(trifluoromethyl)phenylacetonitrile (CAS No. 220239-65-6) is a high-purity fluorinated aromatic nitrile compound with the molecular formula C₉H₅F₄N. This specialty chemical is designed for advanced research and industrial applications, particularly in pharmaceutical synthesis, agrochemical development, and materials science. Its unique structure, featuring both fluorine and trifluoromethyl substituents, enhances reactivity and stability, making it a valuable intermediate in organofluorine chemistry. Available in ≥98% purity (HPLC), this product is rigorously tested for quality assurance, ensuring optimal performance in coupling reactions, nucleophilic substitutions, and as a precursor for heterocyclic compounds. Packaged under inert gas to maintain integrity, it is supplied in sealed containers with detailed analytical data (MSDS, NMR, GC/MS).

Properties

• CAS Number: 220239-65-6
• Complexity: 239
• IUPAC Name: 2-[4-fluoro-3-(trifluoromethyl)phenyl]acetonitrile
• InChI: InChI=1S/C9H5F4N/c10-8-2-1-6(3-4-14)5-7(8)9(11,12)13/h1-2,5H,3H2
• InChI Key: ZWNJWEIQLXEBAM-UHFFFAOYSA-N
• Exact Mass: 203.03581181
• Molecular Formula: C9H5F4N
• Molecular Weight: 203.14
• SMILES: C1=CC(=C(C=C1CC#N)C(F)(F)F)F
• Topological: 23.8
• Monoisotopic Mass: 203.03581181
• Synonyms: 4-Fluoro-3-(trifluoromethyl)phenylacetonitrile, 220239-65-6, 2-[4-fluoro-3-(trifluoromethyl)phenyl]acetonitrile, 2-[4-fluoro-3-(trifluoromethyl)phenyl]ethanenitrile, Benzeneacetonitrile, 4-fluoro-3-(trifluoromethyl)-, 4-fluoro-3-(trifluoromethyl)phenyl-acetonitrile, MFCD00061183, SCHEMBL623982, DTXSID60372174, ZWNJWEIQLXEBAM-UHFFFAOYSA-N, CL8791, SBB093071, AKOS015854282, PS-8166, CS-0042874, ST51041533, 4-Floro-3-(trifluoromethyl)phenylacetonitrile, EN300-1929844, A815843, 4′-FLUORO-3′-TRIFLUOROMETHYL-BENZENEACETONITRILE, 2-[4-fluoro-3-(trifluoromethyl)phenyl]acetonitrile;4-fluoro-3-(trifluoromethyl)phenylacetonitrile

4-Fluoro-3-(trifluoromethyl)phenylacetonitrile serves as a key building block in the synthesis of fluorinated pharmaceuticals, including kinase inhibitors and antiviral agents. Its electron-withdrawing groups facilitate cross-coupling reactions (e.g., Suzuki-Miyaura) for drug discovery. In agrochemical research, it is employed to develop herbicides with enhanced metabolic stability. The compound also finds use in material science for creating liquid crystals and specialty polymers.

Safety and Hazards

GHS Hazard Statements

• H301 (50%): Toxic if swallowed [Danger Acute toxicity, oral]
• H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]
• H311 (50%): Toxic in contact with skin [Danger Acute toxicity, dermal]
• H312 (50%): Harmful in contact with skin [Warning Acute toxicity, dermal]
• H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]
• H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• H332 (50%): Harmful if inhaled [Warning Acute toxicity, inhalation]
• H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Precautionary Statements

• P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501

Hazard Classes and Categories

• Acute Tox. 3 (50%)
• Acute Tox. 4 (50%)
• Acute Tox. 3 (50%)
• Acute Tox. 4 (50%)
• Skin Irrit. 2 (50%)
• Eye Irrit. 2A (50%)
• Acute Tox. 4 (50%)
• STOT SE 3 (50%)

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