Description

2-(Trifluoromethyl)benzonitrile (CAS No. 447-60-9) is a high-purity aromatic nitrile compound with the molecular formula C₈H₄F₃N. This versatile chemical features a trifluoromethyl group ortho to a nitrile functionality, making it a valuable intermediate in organic synthesis and pharmaceutical research. The compound is supplied as a clear to pale yellow liquid with a characteristic aromatic odor, and is rigorously tested to ensure ≥98% purity (GC). Suitable for use in Grignard reactions, nucleophilic substitutions, and as a building block for agrochemicals and bioactive molecules. Packaged under inert gas in amber glass bottles to ensure stability and longevity.

Properties

• CAS Number: 447-60-9
• Complexity: 200
• IUPAC Name: 2-(trifluoromethyl)benzonitrile
• InChI: InChI=1S/C8H4F3N/c9-8(10,11)7-4-2-1-3-6(7)5-12/h1-4H
• InChI Key: SOZGHDCEWOLLHV-UHFFFAOYSA-N
• Exact Mass: 171.02958362
• Molecular Formula: C8H4F3N
• Molecular Weight: 171.12
• SMILES: C1=CC=C(C(=C1)C#N)C(F)(F)F
• Topological: 23.8
• Monoisotopic Mass: 171.02958362
• Synonyms: 2-(Trifluoromethyl)benzonitrile, 447-60-9, 2-Cyanobenzotrifluoride, alpha,alpha,alpha-Trifluoro-o-tolunitrile, Benzonitrile, 2-(trifluoromethyl)-, EINECS 207-184-3, NSC-88312, .alpha.,.alpha.,.alpha.-Trifluoro-o-tolunitrile, S2CA842543, DTXSID3022031, NSC 88312, O-(TRIFLUOROMETHYL)CYANOBENZENE, J196.146B, o-Tolunitrile, alpha,alpha,alpha-trifluoro-, O-TOLUNITRILE, .ALPHA.,.ALPHA.,.ALPHA.-TRIFLUORO-, DTXCID502031, o-Trifluoromethylbenzonitrile, 2-Trifluoromethylbenzonitrile, MFCD00001791, 2-(trifluoromethyl)benzenecarbonitrile, a,a,a-trifluoro-o-tolunitrile, Benzonitrile, (trifluoromethyl)-, alpha,alpha,alpha-Trifluoro-2-toluonitrile, UNII-S2CA842543, NSC88312, 2-trifluoromethyl-benzonitrile, 2-trifluoromethylbenzo-nitrile, SCHEMBL103847, SCHEMBL329803, SCHEMBL406763, 6-(trifluoromethyl)benzonitrile, SCHEMBL4290698, SCHEMBL4290700, CK2143, SBB058336, 2-(Trifluoromethyl)benzonitrile, 98%, 2-Trifluoromethylbenzonitrile (alpha,alpha,alpha-Trifluoro-o-tolunitrile), AKOS001435058, AC-4110, CS-W017661, PS-8693, DB-024047, NS00043465, ST50406499, EN300-16523, Q27288486, Z55992947

Application

2-(Trifluoromethyl)benzonitrile serves as a key precursor in the synthesis of fluorinated pharmaceuticals and liquid crystal materials. Its electron-withdrawing trifluoromethyl group enhances reactivity in palladium-catalyzed cross-coupling reactions. Researchers utilize this compound to develop protease inhibitors and other bioactive molecules where fluorine substitution modulates metabolic stability. The nitrile group offers further derivatization potential via hydrolysis or reduction to primary amines.

Safety and Hazards

GHS Hazard Statements

• H302 (93.8%): Harmful if swallowed [Warning Acute toxicity, oral]
• H312 (12.5%): Harmful in contact with skin [Warning Acute toxicity, dermal]
• H315 (16.7%): Causes skin irritation [Warning Skin corrosion/irritation]
• H319 (16.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• H332 (12.5%): Harmful if inhaled [Warning Acute toxicity, inhalation]

Precautionary Statements

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

Hazard Classes and Categories

• Acute Tox. 4 (93.8%)
• Acute Tox. 4 (12.5%)
• Skin Irrit. 2 (16.7%)
• Eye Irrit. 2A (16.7%)
• Acute Tox. 4 (12.5%)

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