Description

2-Chloro-5-(trifluoromethyl)benzonitrile (CAS No. 328-87-0) is a high-purity halogenated benzonitrile derivative with the molecular formula C₈H₃ClF₃N. This compound features a chloro-substituted benzene ring ortho to a cyano group and meta to a trifluoromethyl group, offering unique electronic and steric properties for advanced synthetic applications. Provided as a crystalline solid with ≥98% purity (HPLC), it is rigorously tested for consistency via GC-MS, NMR, and elemental analysis. Ideal for use as a key intermediate in pharmaceutical development (e.g., kinase inhibitors), agrochemical synthesis (herbicide precursors), and material science (liquid crystal formulations). Packaged under inert gas in amber glass vials to ensure stability, with MSDS and analytical certificates available upon request.

Properties

• CAS Number: 328-87-0
• Complexity: 229
• IUPAC Name: 2-chloro-5-(trifluoromethyl)benzonitrile
• InChI: InChI=1S/C8H3ClF3N/c9-7-2-1-6(8(10,11)12)3-5(7)4-13/h1-3H
• InChI Key: LCISFYAQKHOWBP-UHFFFAOYSA-N
• Exact Mass: 204.9906113
• Molecular Formula: C8H3ClF3N
• Molecular Weight: 205.56
• SMILES: C1=CC(=C(C=C1C(F)(F)F)C#N)Cl
• Topological: 23.8
• Monoisotopic Mass: 204.9906113
• Synonyms: 2-Chloro-5-(trifluoromethyl)benzonitrile, 4-Chloro-3-cyanobenzotrifluoride, Benzonitrile, 2-chloro-5-(trifluoromethyl)-, EINECS 206-338-7, NSC 88338, DTXSID6059815, LCISFYAQKHOWBP-UHFFFAOYSA-, DTXCID7038577, 206-338-7, inchi=1/c8h3clf3n/c9-7-2-1-6(8(10,11)12)3-5(7)4-13/h1-3h, lcisfyaqkhowbp-uhfffaoysa-n, 328-87-0, 2-Chloro-5-trifluoromethylbenzonitrile, 2-chloro-5-(trifluoromethyl)benzenecarbonitrile, NSC88338, MFCD00019742, NCIOpen2_005388, SCHEMBL384969, 3-cyano-4-chlorobenzotrifluoride, 4-chloro-3-cyano-benzotrifluoride, BBL009985, CK1059, NSC-88338, SBB055286, STK801379, AKOS005063755, AC-4055, CS-W002122, FC64129, PS-8095, 2-chloro-5-trifluoromethyl-benzonitrile, DB-030841, C2050, NS00041538, ST50307059, EN300-38894, 2-Chloro-5-(trifluoromethyl)benzonitrile, 97%, F8880-0316, Z381674952, 4-Chloro-3-cyanbenzotrifluoride; 4-Chloro-3-cyanobenzotrifluoride

Application

This compound serves as a versatile building block in medicinal chemistry for the synthesis of trifluoromethylated bioactive molecules. It is particularly valuable in the development of herbicides and pesticides due to its electron-withdrawing substituents. Researchers also utilize it in Suzuki-Miyaura cross-coupling reactions to create complex aromatic systems for OLED materials.

Safety and Hazards

GHS Hazard Statements

• H302 (16.7%): Harmful if swallowed [Warning Acute toxicity, oral]
• H311 (10.4%): Toxic in contact with skin [Danger Acute toxicity, dermal]
• H315 (95.8%): Causes skin irritation [Warning Skin corrosion/irritation]
• H319 (95.8%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• H332 (10.4%): Harmful if inhaled [Warning Acute toxicity, inhalation]
• H335 (85.4%): 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+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. 4 (16.7%)
• Acute Tox. 3 (10.4%)
• Skin Irrit. 2 (95.8%)
• Eye Irrit. 2 (95.8%)
• Acute Tox. 4 (10.4%)
• STOT SE 3 (85.4%)

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