1813-33-8

Basic information

• Product Name: 2-Chloro-4-(trifluoromethyl)benzonitrile
• Synonyms: 2-Chloro-4-(trifluoromethyl)benzonitrile 98%;3-chloro-4-cyanobenzorifluoride;2-chlor-4-trifluoroMethyl benzonitrile;2-Chloro-α,α,α-trifluoro-p-tolunitrile;3-Chloro-4-cyanobenzotrifluoride, 2-Chloro-alpha,alpha,alpha-trifluoro-p-tolunitrile;3-CHLORO-4-CYANOBENZOTRIFLUORIDE;2-CHLORO-4-(TRIFLUOROMETHYL)BENZONITRILE;BUTTPARK 97\57-31
• CAS NO: 1813-33-8
• Molecular Formula: C₈H₃ClF₃N
• Molecular Weight: 205.56
• Product Categories: Fluorobenzene;Aromatic Nitriles;Miscellaneous;Nucleotides and Nucleosides;Bases & Related Reagents;Nucleotides;Building Blocks;C8 to C9;Chemical Synthesis;Cyanides/Nitriles;Nitrogen Compounds;Organic Building Blocks
• Mol File: 1813-33-8.mol
• Article Data: 2

Chemical Properties

• Melting Point: 82-83°C/8mm
• Boiling Point: 192-193 °C(lit.)
• Flash Point: >220 °F
• Appearance: white to light yellow crystal powder
• Density: 1.389 g/mL at 25 °C(lit.)
• Vapor Pressure: 0.0675mmHg at 25°C
• Refractive Index: n20/D 1.4840(lit.)
• Storage Temp.: Sealed in dry,Room Temperature
• CAS DataBase Reference: 2-Chloro-4-(trifluoromethyl)benzonitrile(CAS DataBase Reference)
• NIST Chemistry Reference: 2-Chloro-4-(trifluoromethyl)benzonitrile(1813-33-8)
• EPA Substance Registry System: 2-Chloro-4-(trifluoromethyl)benzonitrile(1813-33-8)

Safety Data

• Hazard Codes: Xn,T,Xi
• Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37/39-36
• RIDADR: 3276
• WGK Germany: 3
• HazardClass: 6.1
• PackingGroup: III
• Hazardous Substances Data: 1813-33-8(Hazardous Substances Data)

Usage

Description

2-Chloro-4-(trifluoromethyl)benzonitrile, with the CAS number 1813-33-8, is a white to light yellow crystal powder that serves as a valuable compound in the realm of organic synthesis. Its unique chemical structure, featuring a chlorine atom at the 2nd position and a trifluoromethyl group at the 4th position of the benzene ring, along with a nitrile group, renders it a versatile building block for creating a variety of complex organic molecules.

Uses

Used in Organic Synthesis:
2-Chloro-4-(trifluoromethyl)benzonitrile is used as a key intermediate in the synthesis of various organic compounds. Its chemical properties, such as the presence of a reactive chlorine atom and a nitrile group, make it suitable for a wide range of reactions, including nucleophilic substitution, electrophilic substitution, and addition reactions. This versatility allows it to be employed in the production of pharmaceuticals, agrochemicals, and other specialty chemicals.
Used in Pharmaceutical Industry:
In the pharmaceutical industry, 2-Chloro-4-(trifluoromethyl)benzonitrile is utilized as a starting material for the development of novel drug candidates. Its unique structural features enable the creation of diverse chemical entities with potential therapeutic applications. The compound's reactivity and stability make it an attractive choice for medicinal chemists seeking to design and optimize new drugs with improved efficacy and selectivity.
Used in Agrochemical Industry:
2-Chloro-4-(trifluoromethyl)benzonitrile also finds application in the agrochemical industry, where it is employed in the synthesis of new pesticides and other crop protection agents. Its chemical properties allow for the development of compounds with enhanced biological activity and selectivity, contributing to the creation of more effective and environmentally friendly agrochemical products.

InChI:InChI=1/C8H3ClF3N/c9-7-3-6(8(10,11)12)2-1-5(7)4-13/h1-3H

Upstream product

• 773837-37-9 sodium cyanide 
• 78068-85-6 3-chloro-4-fluoro benzotrifluoride 
• 328-84-7 1,2-dichloro-4-(trifluoromethyl)benzene 

Downstream Products

• 1008529-50-7 3-(3,3-dimethylbut-1-ynyl)-4-cyanobenzotrifluoride 
• 1008529-54-1 2-isopropyl-4-(trifluoromethyl)benzonitrile 
• 25373-51-7 1-(4-trifluoromethyl-2-cyanophenyl)-1H-imidazole 
• 581813-20-9 2-chloro-4-trifluoromethylbenzylamine 
• 131084-28-1 4-(2-chloro-5-trifluoromethylbenzoyl)-1-butanol 
• 82096-91-1 2-chloro-4-(trifluoromethyl)-benzaldehyde 
• 155256-33-0 C₁₄H₈F₃NO 
• 689141-78-4 2-(1-piperidinyl)-4-(trifluoromethyl)-benzonitrile 
• 935517-10-5 2-(morpholin-4-yl)-4-(trifluoromethyl)benzonitrile 
• 935517-11-6 2-(pyrrolidin-1-yl)-4-(trifluoromethyl)benzonitrile 
• 689148-14-9 2-(dimethylamino)-4-(trifluoromethyl)benzonitrile 
• 1338063-52-7 2-imidazol-1-yl-4-(trifluoromethyl)benzonitrile 
• 1338065-41-0 4-(trifluoromethyl)-2-(1H-1,2,4-triazol-1-yl)benzonitrile 
• 935518-09-5 (4-(trifluoromethyl)-2-(piperidin-1-yl)phenyl)-methanamine 

Relevant articles and documents

Synthesis method of p-trifluoromethyl benzonitrile compound

The invention relates to a preparation method of a p-trifluoromethyl benzonitrile compound. The structural formula of the p-trifluoromethyl benzonitrile compound is shown as formula (I), wherein X isa group selected from nitro or halogen. The p-trifluoromethyl benzonitrile compound is prepared by reacting a compound shown as formula (II) with cuprous cyanide under the action of sodium bromide or/and potassium bromide. The method provided by the invention adopts a low-cost catalyst, has a reaction conversion rate and selectivity up to 95% or more, also makes inorganic salts and tar easy to separate in the subsequent treatment process, thereby simplifying the post-treatment process and reducing the discharge of three wastes, and the method is suitable for large-scale industrial production.