Description

m-Trifluoromethylphenylacetonitrile (CAS No. 2338-76-3) is a high-purity organic compound with the molecular formula C₉H₆F₃N. This specialized chemical, also known by its IUPAC name 2-[3-(trifluoromethyl)phenyl]acetonitrile, features a phenyl ring substituted with a trifluoromethyl group at the meta position and an acetonitrile functional group. It is a versatile building block in pharmaceutical, agrochemical, and material science research due to its electron-withdrawing trifluoromethyl group and reactive nitrile moiety. The compound is supplied as a clear to pale yellow liquid with ≥98% purity (GC), ensuring optimal performance in synthetic applications. Proper storage under inert conditions at 2-8°C is recommended to maintain stability.

Properties

• CAS Number: 2338-76-3
• Complexity: 213
• IUPAC Name: 2-[3-(trifluoromethyl)phenyl]acetonitrile
• InChI: InChI=1S/C9H6F3N/c10-9(11,12)8-3-1-2-7(6-8)4-5-13/h1-3,6H,4H2
• InChI Key: JOIYKSLWXLFGGR-UHFFFAOYSA-N
• Exact Mass: 185.04523368
• Molecular Formula: C9H6F3N
• Molecular Weight: 185.15
• SMILES: C1=CC(=CC(=C1)C(F)(F)F)CC#N
• Topological: 23.8
• Monoisotopic Mass: 185.04523368
• Physical Description: Liquid
• Synonyms: 3-(Trifluoromethyl)phenylacetonitrile, 2338-76-3, 2-[3-(trifluoromethyl)phenyl]acetonitrile, Benzeneacetonitrile, 3-(trifluoromethyl)-, 3-(Trifluoromethyl)benzyl cyanide, m-Trifluoromethylphenylacetonitrile, m-Trifluoromethylbenzyl cyanide, 1-(3-(trifluoromethyl)phenyl)acetonitrile, 3-(Trifluoromethyl)benzeneacetonitrile, [3-(Trifluoromethyl)phenyl]acetonitrile, 3-Trifluormethylbenzylcyanide, m-(Trifluoromethyl)benzylcyanide, BRN 0909640, EINECS 219-053-8, Z3BI56GK28, Acetonitrile, (.alpha.,.alpha.,.alpha.-trifluoro-m-tolyl)-, 2-(3-(trifluoromethyl)phenyl)acetonitrile, (.alpha.,.alpha.,.alpha.-Trifluoro-m-tolyl)acetonitrile, (3-(TRIFLUOROMETHYL)PHENYL)ACETONITRILE, Acetonitrile, (alpha,alpha,alpha-trifluoro-m-tolyl)-, (alpha,alpha,alpha-Trifluoro-m-tolyl)acetonitrile, Acetonitrile, (alpha,alpha,alpha-trifluoro-m-tolyl)-(7CI,8CI), 3-trifluoromethylbenzylcyanide, m-(trifluoromethyl)phenylacetonitrile, MFCD00001913, 3-trifluoromethylbenzyl cyanide, DTXSID9044617, 2-[3-(trifluoromethyl)phenyl]ethanenitrile, 3-trifluoromethylphenyl acetonitrile, UNII-Z3BI56GK28, (3-trifluoromethylphenyl)-acetonitrile, SCHEMBL38024, 3-(Trifluoromethyl)benzylcyanide, CHEMBL3560055, DTXCID7024617, SCHEMBL20526122, BLAISJRRTZAVTQ-UHFFFAOYSA-N, BDBM108245, m-trifluoromethylphenyl-acetonitrile, 3-trifluoromethyl-phenylacetonitrile, Tox21_302714, (3-trifluoromethylphenyl)acetonitrile, SBB063958, (3-trifluoromethyl-phenyl)acetonitrile, 3-(trifluoromethyl)-phenylacetonitrile, AKOS000119368, AC-4200, CS-W016956, PS-8507, (3-Trifluoromethyl-phenyl)-acetonitrile, 2-(3-trifluoromethylphenyl)acetonitrile, NCGC00256907-01, CAS-2338-76-3, 3-(Trifluoromethyl)phenylacetonitrile, 97%, DB-023837, alpha-(3-trifluoromethylphenyl)-acetonitrile, NS00048818, ST50406451, T2367, EN300-20476, A21840, Q27294944, Z104478348, 2‐[3‐(trifluoromethyl)phenyl]acetonitrile (Hit 13), 3-Trifluoromethylbenzylcyanide; 2-[3-(trifluoromethyl)phenyl]acetonitrile, 2-[3-(Trifluoromethyl)phenyl]acetonitrile;1-(3-(Trifluoromethyl)phenyl)acetonitrile

Application

m-Trifluoromethylphenylacetonitrile is widely used as a key intermediate in the synthesis of pharmaceuticals, particularly for compounds targeting CNS disorders and anti-inflammatory agents. Its trifluoromethyl group enhances metabolic stability, making it valuable in drug discovery. The nitrile functionality allows further derivatization into amides, acids, or heterocycles, enabling diverse scaffold development for agrochemicals and specialty materials.

Safety and Hazards

GHS Hazard Statements

• H226 (91.8%): Flammable liquid and vapor [Warning Flammable liquids]
• H302 (98%): Harmful if swallowed [Warning Acute toxicity, oral]
• H312 (95.9%): Harmful in contact with skin [Warning Acute toxicity, dermal]
• H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
• H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• H332 (98%): Harmful if inhaled [Warning Acute toxicity, inhalation]
• H335 (95.9%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Precautionary Statements

• P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501

Hazard Classes and Categories

• Flam. Liq. 3 (91.8%)
• Acute Tox. 4 (98%)
• Acute Tox. 4 (95.9%)
• Skin Irrit. 2 (100%)
• Eye Irrit. 2 (100%)
• Acute Tox. 4 (98%)
• STOT SE 3 (95.9%)

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