Description

3-Chloro-4-(trifluoromethoxy)benzonitrile (CAS No. 129604-26-8) is a high-purity aromatic nitrile derivative with the molecular formula C₈H₃ClF₃NO. This compound features a chloro-substituted benzene ring with a trifluoromethoxy group and a nitrile functionality at the 4-position, making it a versatile intermediate for advanced organic synthesis. With a molecular weight of 221.56 g/mol, it is supplied as a crystalline solid with ≥98% purity (HPLC) and is ideal for pharmaceutical, agrochemical, and materials science research. Suitable for nucleophilic substitution reactions, cross-coupling methodologies, and as a precursor for heterocyclic compounds. Packaged under inert gas to ensure stability and stored at 2-8°C to maintain integrity.

Properties

• CAS Number: 129604-26-8
• Complexity: 247
• IUPAC Name: 3-chloro-4-(trifluoromethoxy)benzonitrile
• InChI: InChI=1S/C8H3ClF3NO/c9-6-3-5(4-13)1-2-7(6)14-8(10,11)12/h1-3H
• InChI Key: ITKCOGUNHYXLND-UHFFFAOYSA-N
• Exact Mass: 220.9855259
• Molecular Formula: C8H3ClF3NO
• Molecular Weight: 221.56
• SMILES: C1=CC(=C(C=C1C#N)Cl)OC(F)(F)F
• Topological: 33
• Monoisotopic Mass: 220.9855259
• Synonyms: 3-chloro-4-(trifluoromethoxy)benzonitrile, 129604-26-8, DTXSID90378745, DTXCID90329772, MFCD01631557, 3-chloro-4-(trifluoromethoxy)benzenecarbonitrile, Benzonitrile, 3-chloro-4-(trifluoromethoxy)-, 3-Chloro-4-trifluoromethoxybenzonitrile, 3-Chloro-4-trifluoromethoxy-benzonitrile, SCHEMBL2328225, CHEMBL4909771, SBB065189, AKOS015890637, CS-W013129, PS-7843, AC-25597, SY018956, ST50407364

Application

3-Chloro-4-(trifluoromethoxy)benzonitrile is widely used as a key synthetic intermediate in the development of pharmaceuticals, particularly for bioactive molecules with trifluoromethoxy motifs. Its nitrile group enables further functionalization via hydrolysis or reduction, while the chloro substituent facilitates Suzuki or Buchwald-Hartwig coupling reactions. This compound is also employed in agrochemical research for designing novel herbicides and pesticides due to its halogenated aromatic structure.

Safety and Hazards

GHS Hazard Statements

• H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
• H311 (100%): Toxic in contact with skin [Danger 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 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]

Precautionary Statements

• P261, P262, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P405, and P501

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