2-Chloro-4-(trifluoromethyl)benzonitrile

Base Information

• Chemical Name: 2-Chloro-4-(trifluoromethyl)benzonitrile
• CAS No.: 1813-33-8
• Molecular Formula: C8H3ClF3N
• Molecular Weight: 205.567
• Hs Code.: 2926909090
• European Community (EC) Number: 640-335-5
• DSSTox Substance ID: DTXSID40371387
• Nikkaji Number: J2.803.521G
• Wikidata: Q72460213
• Mol file: 1813-33-8.mol

Synonyms:2-Chloro-4-(trifluoromethyl)benzonitrile;1813-33-8;3-Chloro-4-cyanobenzotrifluoride;Benzonitrile, 2-chloro-4-(trifluoromethyl)-;MFCD00084939;2-Chloro-4-trifluoromethylbenzonitrile;4-(trifluoromethyl)-2-chlorobenzonitrile;3-Chloro-4-cyano-benzotrifluoride;SCHEMBL952338;DTXSID40371387;AKOS005063451;AC-4054;AM61379;CS-W015360;PS-8096;2-chloro-4-trifluoromethyl-benzonitrile;SY022617;2-chloro-4-(trifluoromethyl)-benzonitrile;A4020;C2599;FT-0615377;2-Chloro-4-(trifluoromethyl)benzonitrile, 97%;EN300-316339

Chemical Property of 2-Chloro-4-(trifluoromethyl)benzonitrile

Chemical Property:

• Appearance/Colour: white to light yellow crystal powder
• Vapor Pressure: 0.0675mmHg at 25°C
• Melting Point: 82-83 °C/8mm
• Refractive Index: n20/D 1.4840(lit.)
• Boiling Point: 230 °C at 760 mmHg
• Flash Point: 92.9 °C
• PSA: 23.79000
• Density: 1.43 g/cm³
• LogP: 3.23048
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 3.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 204.9906113
• Heavy Atom Count: 13
• Complexity: 229

Purity/Quality:

99% ^*data from raw suppliers

2-Chloro-4-trifluoromethylbenzonitrile ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn, T, Xi
• Hazard Codes: Xn,T,Xi
• Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37/39-36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C(C=C1C(F)(F)F)Cl)C#N
• Uses: 2-Chloro-4-trifluoromethylbenzonitrile (cas# 1813-33-8) is a compound useful in organic synthesis.

Technology Process of 2-Chloro-4-(trifluoromethyl)benzonitrile

There total 3 articles about 2-Chloro-4-(trifluoromethyl)benzonitrile which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield:

sodium cyanide (773837-37-9) + 3-chloro-4-fluoro benzotrifluoride (78068-85-6) → 2-chloro-4-trifluoromethyl-benzonitril (1813-33-8)

Guidance literature:

With tetrabutyl-ammonium chloride; In N,N-dimethyl-formamide; at 110 - 115 ℃; for 3h;

Reference yield:

1,2-dichloro-4-(trifluoromethyl)benzene (328-84-7) + copper(l) cyanide → 2-chloro-4-trifluoromethyl-benzonitril (1813-33-8)

Guidance literature:

With sodium bromide; In dimethyl sulfoxide; at 160 ℃; for 7h; Inert atmosphere;

Reference yield:

→ 2-chloro-4-trifluoromethyl-benzonitril (1813-33-8)

Guidance literature:

2-Chlor-4-trifluormethyl-benzotrichlorid, Δ, FeCl3/NH4Cl;

upstream raw materials:

sodium cyanide

3-chloro-4-fluoro benzotrifluoride

1,2-dichloro-4-(trifluoromethyl)benzene

Downstream raw materials:

4-(2-chloro-5-trifluoromethylbenzoyl)-1-butanol

1-cyano-2-methylthio-4-trifluoromethylbenzene

(E)-2-chloro-1-(2-nitrovinyl)-4-(trifluoromethyl)benzene

2-(2-chloro-4-(trifluoromethyl)phenyl)ethanamine

Refernces

• 1、 -. "Method for synthetizing 2-(methylthio)-4-trifluoromethyl ethyl benzoate". Paragraph 0035-0037. . Retrieved 2018/04/01.