Description

4-Chloro-2-(trifluoromethyl)benzonitrile (CAS No. 320-41-2) is a high-purity organic compound with the molecular formula C₈H₃ClF₃N. This specialized chemical features a benzonitrile core substituted with a chloro group at the 4-position and a trifluoromethyl group at the 2-position, making it a valuable intermediate in pharmaceutical and agrochemical synthesis. With a molecular weight of 205.56 g/mol, this compound is characterized by its stability and reactivity, particularly in nucleophilic substitution and cross-coupling reactions. It is supplied as a crystalline solid with ≥98% purity (HPLC), ensuring consistency for research and industrial applications. Proper storage under inert conditions is recommended to maintain its integrity.

Properties

• CAS Number: 320-41-2
• Complexity: 229
• IUPAC Name: 4-chloro-2-(trifluoromethyl)benzonitrile
• InChI: InChI=1S/C8H3ClF3N/c9-6-2-1-5(4-13)7(3-6)8(10,11)12/h1-3H
• InChI Key: GRNQHTXPUDZMGB-UHFFFAOYSA-N
• Exact Mass: 204.9906113
• Molecular Formula: C8H3ClF3N
• Molecular Weight: 205.56
• SMILES: C1=CC(=C(C=C1Cl)C(F)(F)F)C#N
• Topological: 23.8
• Monoisotopic Mass: 204.9906113
• Synonyms: 4-chloro-2-(trifluoromethyl)benzonitrile, 320-41-2, DTXSID80378496, DTXCID20329523, 5-Chloro-2-cyanobenzotrifluoride, 4-Chloro-2-trifluoromethylbenzonitrile, MFCD00060671, 2-cyano-5-chlorobenzotrifluoride, Benzonitrile, 4-chloro-2-(trifluoromethyl)-, 2-trifluoromethyl-4-chlorobenzonitrile, 4-chloro-2-(trifluoromethyl)benzenecarbonitrile, SCHEMBL950544, SCHEMBL22289676, CK1054, SBB063341, AKOS005063750, AC-4056, CS-W015361, PS-8098, 4-chloro-2-trifluoromethyl benzonitrile, 4-chloro-2-trifluoromethyl-benzonitrile, SY023170, 3-(trifluoromethyl)-4-cyano chloro benzene

Application

4-Chloro-2-(trifluoromethyl)benzonitrile is widely used as a key building block in the synthesis of active pharmaceutical ingredients (APIs) and agrochemicals. Its trifluoromethyl and nitrile groups enhance the bioactivity and metabolic stability of target molecules. Researchers utilize this compound in Suzuki-Miyaura and Buchwald-Hartwig coupling reactions to create complex heterocycles. It is also employed in the development of herbicides and fungicides due to its structural versatility.

Safety and Hazards

GHS Hazard Statements

• H301 (14.3%): Toxic if swallowed [Danger Acute toxicity, oral]
• H302 (85.7%): Harmful if swallowed [Warning Acute toxicity, oral]
• H311 (14.3%): Toxic in contact with skin [Danger Acute toxicity, dermal]
• H312 (85.7%): Harmful in contact with skin [Warning Acute toxicity, dermal]
• H315 (85.7%): Causes skin irritation [Warning Skin corrosion/irritation]
• H319 (85.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• H332 (85.7%): Harmful if inhaled [Warning Acute toxicity, inhalation]
• H335 (28.6%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Precautionary Statements

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

Hazard Classes and Categories

• Acute Tox. 3 (14.3%)
• Acute Tox. 4 (85.7%)
• Acute Tox. 3 (14.3%)
• Acute Tox. 4 (85.7%)
• Skin Irrit. 2 (85.7%)
• Eye Irrit. 2A (85.7%)
• Acute Tox. 4 (85.7%)
• STOT SE 3 (28.6%)

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