Description

4-(Trifluoromethoxy)benzonitrile (CAS No. 332-25-2) is a high-purity fluorinated aromatic nitrile compound with the molecular formula C₈H₄F₃NO. This specialty chemical features a benzonitrile core substituted with a trifluoromethoxy group at the para position, offering unique electronic and steric properties. With a molecular weight of 187.12 g/mol, it is a versatile intermediate for pharmaceutical, agrochemical, and materials science applications. The compound is supplied as a clear to pale-yellow liquid or crystalline solid (depending on storage conditions) with ≥97% purity (GC). It is soluble in common organic solvents like DCM, THF, and acetonitrile but exhibits limited water solubility. Proper storage under inert atmosphere at 2-8°C is recommended to maintain stability. This product is ideal for nucleophilic substitution reactions, palladium-catalyzed cross-couplings, and as a building block for liquid crystals or bioactive molecules.

Properties

• CAS Number: 332-25-2
• Complexity: 209
• IUPAC Name: 4-(trifluoromethoxy)benzonitrile
• InChI: InChI=1S/C8H4F3NO/c9-8(10,11)13-7-3-1-6(5-12)2-4-7/h1-4H
• InChI Key: XWHIXOMWXCHJPP-UHFFFAOYSA-N
• Exact Mass: 187.02449824
• Molecular Formula: C8H4F3NO
• Molecular Weight: 187.12
• SMILES: C1=CC(=CC=C1C#N)OC(F)(F)F
• Topological: 33
• Monoisotopic Mass: 187.02449824
• Synonyms: 4-(Trifluoromethoxy)benzonitrile, Benzonitrile, 4-(trifluoromethoxy)-, EINECS 206-363-3, DTXSID5073163, p-Cyanophenyl trifluoromethyl ether, DTXCID8038647, 206-363-3, xwhixomwxchjpp-uhfffaoysa-n, 332-25-2, p-cyanotrifluoromethoxybenzene, MFCD00039474, p-(trifluoromethoxy)benzonitrile, 4-Trifluoromethoxybenzonitrile, 4-(trifluoromethoxy)benzenecarbonitrile, p-trifluoromethoxybenzonitrile, m-trifluoromethoxybenzyl amine, SCHEMBL201174, 4-trifluoromethoxy-benzonitrile, SCHEMBL16952048, SCHEMBL16958943, 4-cyanophenyl trifluoromethyl ether, SBB063126, STK801380, 4-TRIFLUOROMETHOXY BENZONITRILE, AKOS000266709, FT64172, PS-8460, AC-17046, DB-023904, CS-0043121, NS00041877, ST50405154, T2292, A22228, EN300-112012

Application

4-(Trifluoromethoxy)benzonitrile serves as a key synthetic intermediate for trifluoromethoxy-containing compounds in medicinal chemistry, particularly in CNS drug development. The trifluoromethoxy group enhances metabolic stability and lipophilicity of lead compounds. In material science, it’s used to modify liquid crystal properties and as a monomer for specialty polymers. The nitrile functionality allows further transformations into tetrazoles, amides, or carboxylic acid derivatives.

Safety and Hazards

GHS Hazard Statements

• H302 (95.7%): Harmful if swallowed [Warning Acute toxicity, oral]
• H312 (95.7%): Harmful in contact with skin [Warning Acute toxicity, dermal]
• H315 (97.9%): Causes skin irritation [Warning Skin corrosion/irritation]
• H319 (97.9%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• H332 (95.7%): Harmful if inhaled [Warning Acute toxicity, inhalation]
• H335 (93.6%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Precautionary Statements

• 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, P403+P233, P405, and P501

Hazard Classes and Categories

• Acute Tox. 4 (95.7%)
• Acute Tox. 4 (95.7%)
• Skin Irrit. 2 (97.9%)
• Eye Irrit. 2 (97.9%)
• Acute Tox. 4 (95.7%)
• STOT SE 3 (93.6%)

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