Description

4-(Trifluoromethoxy)phenylacetonitrile (CAS No. 49561-96-8) is a high-purity organic compound with the molecular formula C₉H₆F₃NO. This specialized nitrile derivative features a trifluoromethoxy (-OCF₃) functional group attached to the para position of a phenylacetonitrile scaffold, making it a valuable building block in pharmaceutical, agrochemical, and materials science research. With a molecular weight of 201.15 g/mol, this compound exhibits excellent chemical stability and reactivity for nucleophilic substitutions and cyclization reactions. Our product is rigorously tested by HPLC, GC, and NMR to ensure ≥98% purity, meeting the stringent requirements of advanced synthetic applications. Supplied in secure, amber glass vials under inert atmosphere to prevent degradation.

Properties

• CAS Number: 49561-96-8
• Complexity: 222
• IUPAC Name: 2-[4-(trifluoromethoxy)phenyl]acetonitrile
• InChI: InChI=1S/C9H6F3NO/c10-9(11,12)14-8-3-1-7(2-4-8)5-6-13/h1-4H,5H2
• InChI Key: LYFCAROXYJTUQF-UHFFFAOYSA-N
• Exact Mass: 201.04014830
• Molecular Formula: C9H6F3NO
• Molecular Weight: 201.14
• SMILES: C1=CC(=CC=C1CC#N)OC(F)(F)F
• Topological: 33
• Monoisotopic Mass: 201.04014830
• Synonyms: 4-(Trifluoromethoxy)phenylacetonitrile, 49561-96-8, p-Trifluoromethoxyphenyl acetonitrile, DTXSID00197843, DTXCID60120334, 624-994-6, lyfcaroxyjtuqf-uhfffaoysa-n, 2-[4-(trifluoromethoxy)phenyl]acetonitrile, 2-(4-(Trifluoromethoxy)phenyl)acetonitrile, 4-(Trifluoromethoxy)benzyl cyanide, MFCD00061240, 2-[4-(trifluoromethoxy)phenyl]ethanenitrile, Benzeneacetonitrile, 4-(trifluoromethoxy)-, (4-trifluoromethoxy-phenyl)-acetonitrile, 4-trifluoromethoxybenzylcyanide, SCHEMBL549086, CHEMBL4974017, CHEBI:195135, 4-trifluoromethoxyphenylacetonitrile, 4-trifluoromethoxy-phenylacetonitrile, SBB064439, (4-trifluoromethoxyphenyl)acetonitrile, AKOS000151352, AC-7446, PS-8201, AC-16919, SY016862, 2-[4-(triluoromethoxy)phenyl]acetonitrile, 4-(Trifluoromethoxy)phenylacetonitrile, 97%, A1721, ST50319708, T1804, EN300-33442, F0001-1288, Z285131460

Application

4-(Trifluoromethoxy)phenylacetonitrile serves as a key intermediate in the synthesis of bioactive molecules, particularly in developing trifluoromethoxy-containing pharmaceuticals and crop protection agents. The compound’s electron-withdrawing trifluoromethoxy group enhances metabolic stability in drug discovery programs targeting CNS disorders and inflammation. Researchers utilize this nitrile in heterocycle formation through cycloaddition reactions and as a precursor for carboxylic acids or amides via hydrolysis. Its unique electronic properties make it valuable for designing liquid crystals and advanced materials with tailored dielectric characteristics.

Safety and Hazards

GHS Hazard Statements

• H301 (10.6%): Toxic if swallowed [Danger Acute toxicity, oral]
• H302 (89.4%): Harmful if swallowed [Warning Acute toxicity, oral]
• H312 (97.9%): Harmful in contact with skin [Warning Acute toxicity, dermal]
• H315 (17%): Causes skin irritation [Warning Skin corrosion/irritation]
• H319 (17%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• H332 (97.9%): Harmful if inhaled [Warning Acute toxicity, inhalation]

Precautionary Statements

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

Hazard Classes and Categories

• Acute Tox. 3 (10.6%)
• Acute Tox. 4 (89.4%)
• Acute Tox. 4 (97.9%)
• Skin Irrit. 2 (17%)
• Eye Irrit. 2A (17%)
• Acute Tox. 4 (97.9%)

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