Description

3-(Trifluoromethyl)benzonitrile (CAS No. 368-77-4) is a high-purity fluorinated aromatic nitrile compound with the molecular formula C₈H₄F₃N. This specialty chemical features a benzonitrile core substituted with a trifluoromethyl group at the meta position, offering unique electronic and steric properties for advanced synthetic applications. With a molecular weight of 171.12 g/mol, this compound is a clear to pale yellow liquid at room temperature (density ~1.28 g/mL) that exhibits excellent thermal stability. Our product is rigorously tested to meet ≥98% purity standards by GC analysis, with stringent controls for moisture and heavy metal content. Ideal for pharmaceutical intermediates, agrochemical synthesis, and materials science research, this compound is packaged under inert atmosphere in amber glass bottles with multiple sealing to ensure long-term stability. Technical specifications include: boiling point 195-197°C, refractive index n²⁰_D 1.456-1.458, and flash point 78°C. Available in research quantities from 5g to bulk kg scale with customizable packaging options.

Properties

• CAS Number: 368-77-4
• Complexity: 200
• IUPAC Name: 3-(trifluoromethyl)benzonitrile
• InChI: InChI=1S/C8H4F3N/c9-8(10,11)7-3-1-2-6(4-7)5-12/h1-4H
• InChI Key: OGOBINRVCUWLGN-UHFFFAOYSA-N
• Exact Mass: 171.02958362
• Molecular Formula: C8H4F3N
• Molecular Weight: 171.12
• SMILES: C1=CC(=CC(=C1)C(F)(F)F)C#N
• Topological: 23.8
• Monoisotopic Mass: 171.02958362
• Synonyms: 3-(Trifluoromethyl)benzonitrile, 368-77-4, Benzonitrile, 3-(trifluoromethyl)-, alpha,alpha,alpha-Trifluoro-m-tolunitrile, m-(Trifluoromethyl)benzonitrile, Y7ZD7DK3AY, EINECS 206-711-4, NSC-88314, DTXSID4022026, NSC 88314, M-(TRIFLUOROMETHYL)CYANOBENZENE, 1-CYANO-3-(TRIFLUOROMETHYL)BENZENE, M-TOLUNITRILE, .ALPHA.,.ALPHA.,.ALPHA.-TRIFLUORO-, DTXCID202026, M-TOLUNITRILE, ALPHA,ALPHA,ALPHA-TRIFLUORO-, inchi=1/c8h4f3n/c9-8(10,11)7-3-1-2-6(4-7)5-12/h1-4, 3-Cyanobenzotrifluoride, 3-Trifluoromethylbenzonitrile, m-Trifluoromethylbenzonitrile, alpha,alpha,alpha-Trifluoro-m-toluonitrile, MFCD00001807, 3-trifluoromethyl-benzonitrile, a.a.a-Trifluoro-m-tolunitrile, 3-(trifluoromethyl)benzenecarbonitrile, .alpha.,.alpha.,.alpha.-Trifluoro-m-tolunitrile, a,a,a-trifluoro-m-tolunitrile, UNII-Y7ZD7DK3AY, NSC88314, NCIOpen2_001287, SCHEMBL407783, SCHEMBL440276, 3-(trifluoromethy)lbenzonitrile, SCHEMBL1531061, SCHEMBL2183986, SCHEMBL7772360, CHEMBL4472512, 3-(CF3)-C6H4-CN, HMS1760C17, SBB063128, STL163421, 3-(Trifluoromethyl)benzonitrile, 99%, 3-Trifluoromethylbenzonitrile (alpha,alpha,alpha-Trifluoro-m-tolunitrile), AKOS000119995, AC-4111, FT36355, PS-8692, DB-023946, CS-0059154, NS00041455, ST50406739, EN300-17572, Q27294360, F0001-1058

Application

3-(Trifluoromethyl)benzonitrile serves as a versatile building block in pharmaceutical chemistry, particularly in the synthesis of trifluoromethyl-substituted heterocycles and bioactive molecules. The compound’s strong electron-withdrawing characteristics make it valuable for creating liquid crystals and advanced polymer materials with unique dielectric properties. In agrochemical research, it functions as a key intermediate for developing novel pesticides and herbicides with enhanced environmental stability.

Safety and Hazards

GHS Hazard Statements

• H227 (10%): Combustible liquid [Warning Flammable liquids]
• H301 (30%): Toxic if swallowed [Danger Acute toxicity, oral]
• H302+H312 (10%): Harmful if swallowed or in contact with skin [Warning Acute toxicity, oral; acute toxicity, dermal]
• H302 (70%): Harmful if swallowed [Warning Acute toxicity, oral]
• H311 (30%): Toxic in contact with skin [Danger Acute toxicity, dermal]
• H312 (70%): Harmful in contact with skin [Warning Acute toxicity, dermal]
• H315 (70%): Causes skin irritation [Warning Skin corrosion/irritation]
• H319 (70%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• H330 (10%): Fatal if inhaled [Danger Acute toxicity, inhalation]
• H331 (30%): Toxic if inhaled [Danger Acute toxicity, inhalation]
• H332 (50%): Harmful if inhaled [Warning Acute toxicity, inhalation]
• H335 (10%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
• H412 (10%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]

Precautionary Statements

• P210, P260, P261, P262, P264, P264+P265, P270, P271, P273, P280, P284, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P320, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P370+P378, P403, P403+P233, P405, and P501

Hazard Classes and Categories

• Flam. Liq. 4 (10%)
• Acute Tox. 3 (30%)
• Acute Tox. 4 (70%)
• Acute Tox. 3 (30%)
• Acute Tox. 4 (70%)
• Skin Irrit. 2 (70%)
• Eye Irrit. 2A (70%)
• Acute Tox. 2 (10%)
• Acute Tox. 3 (30%)
• Acute Tox. 4 (50%)
• STOT SE 3 (10%)
• Aquatic Chronic 3 (10%)

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