Description

3,4,5-Trifluorobenzonitrile (CAS No. 134227-45-5) is a high-purity fluorinated aromatic nitrile compound with the molecular formula C₇H₂F₃N. This specialty chemical is an essential building block in pharmaceutical, agrochemical, and advanced material synthesis due to its unique trifluorinated aromatic structure. The compound is characterized by its excellent stability and reactivity, making it ideal for nucleophilic substitution reactions, cross-coupling reactions, and as a precursor for heterocyclic compounds. Available in >98% purity (GC), it is supplied in rigorously tested batches to ensure consistency for research and industrial applications. Proper handling under inert conditions is recommended due to its moisture-sensitive nature.

Properties

• CAS Number: 134227-45-5
• Complexity: 173
• IUPAC Name: 3,4,5-trifluorobenzonitrile
• InChI: InChI=1S/C7H2F3N/c8-5-1-4(3-11)2-6(9)7(5)10/h1-2H
• InChI Key: XFKYJMGXZXJYBS-UHFFFAOYSA-N
• Exact Mass: 157.01393355
• Molecular Formula: C7H2F3N
• Molecular Weight: 157.09
• SMILES: C1=C(C=C(C(=C1F)F)F)C#N
• Topological: 23.8
• Monoisotopic Mass: 157.01393355
• Synonyms: 3,4,5-Trifluorobenzonitrile, 134227-45-5, DTXSID10344003, DTXCID40295079, 622-872-7, MFCD00074948, 3,4,5-trifluorobenzenecarbonitrile, 3,4,5-Trifluoro-1-cyano benzene, BENZONITRILE, 3,4,5-TRIFLUORO-, SCHEMBL157603, 3,4,5-trifluoro-benzonitrile, SCHEMBL17110608, 3,4,5-Trifluorobenzonitrile, 99%, BBL011049, CK2155, SBB063861, STK802220, AKOS005622524, AC-4108, CS-W019259, PS-10157, DB-030883, ST50824621, T2370, EN300-55728, Z838972316, InChI=1/C7H2F3N/c8-5-1-4(3-11)2-6(9)7(5)10/h1-2

Application

3,4,5-Trifluorobenzonitrile is widely used as a key intermediate in the synthesis of bioactive molecules, particularly in the development of pharmaceuticals and agrochemicals. Its trifluoromethyl groups enhance metabolic stability and lipophilicity in drug candidates. The compound is also employed in material science for creating liquid crystals and specialty polymers. Researchers utilize it in palladium-catalyzed cross-coupling reactions to construct complex fluorinated aromatic systems.

Safety and Hazards

GHS Hazard Statements

• H228 (83.7%): Flammable solid [Danger Flammable solids]
• H302 (12.2%): Harmful if swallowed [Warning Acute toxicity, oral]
• H312 (12.2%): Harmful in contact with skin [Warning Acute toxicity, dermal]
• H315 (14.3%): Causes skin irritation [Warning Skin corrosion/irritation]
• H319 (14.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• H332 (12.2%): Harmful if inhaled [Warning Acute toxicity, inhalation]
• H335 (10.2%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Precautionary Statements

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

Hazard Classes and Categories

• Flam. Sol. 1 (83.7%)
• Acute Tox. 4 (12.2%)
• Acute Tox. 4 (12.2%)
• Skin Irrit. 2 (14.3%)
• Eye Irrit. 2 (14.3%)
• Acute Tox. 4 (12.2%)
• STOT SE 3 (10.2%)

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