2-Chloro-6-(trifluoromethyl)benzonitrile

Base Information

• Chemical Name: 2-Chloro-6-(trifluoromethyl)benzonitrile
• CAS No.: 129604-28-0
• Molecular Formula: C8H3 Cl F3 N
• Molecular Weight: 205.567
• Hs Code.: 2926907090
• DSSTox Substance ID: DTXSID90446433
• Nikkaji Number: J1.013.444G
• Wikidata: Q82265067
• Mol file: 129604-28-0.mol

Synonyms:2-chloro-6-(trifluoromethyl)benzonitrile;129604-28-0;3-Chloro-2-cyanobenzotrifluoride;6-Chloro-2-(trifluoromethyl)benzonitrile;MFCD03412191;SCHEMBL1275083;DTXSID90446433;AKOS005258664;AM62324;2-(Trifluoromethyl)-6-chlorobenzonitrile;AS-49404;CS-0103461;FT-0757145;I10070;A805957

Chemical Property of 2-Chloro-6-(trifluoromethyl)benzonitrile

Chemical Property:

• Boiling Point: 236.9±35.0 °C(Predicted)
• PSA: 23.79000
• Density: 1.43±0.1 g/cm3(Predicted)
• LogP: 3.23048
• Storage Temp.: 2-8°C
• 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:

99.00% ^*data from raw suppliers

2-Chloro-6-(trifluoromethyl)benzonitrile ^*data from reagent suppliers

Safty Information:

• Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C(C(=C1)Cl)C#N)C(F)(F)F

Technology Process of 2-Chloro-6-(trifluoromethyl)benzonitrile

There total 6 articles about 2-Chloro-6-(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: 87.6%

sodium cyanide (773837-37-9) + 1-chloro-2-fluoro-3-(trifluoromethyl)benzene → 2-chloro-6-trifluoromethylbenzonitrile (129604-28-0)

Guidance literature:

In N,N-dimethyl acetamide; at 90 - 100 ℃; for 4h; Solvent; Temperature;

Reference yield:

2-chloro-6-trichloromethyl benzonitrile (50343-94-7) → 2-chloro-6-trifluoromethylbenzonitrile (129604-28-0)

Guidance literature:

With hydrogen fluoride; chlorine; In antimony(III) fluoride;

Reference yield:

2-chloro-6-nitrobenzonitrile (6575-07-1) + (trifluoromethyl)trimethylsilane (81290-20-2) → 2-chloro-6-trifluoromethylbenzonitrile (129604-28-0) + 1-chloro-3-nitro-2-(trifluoromethyl)nicotinate (133391-58-9)

Guidance literature:

With potassium fluoride; In N,N-dimethyl acetamide; at 50 ℃; Title compound not separated from byproducts;

upstream raw materials:

2-chloro-6-nitrobenzonitrile

(trifluoromethyl)trimethylsilane

2-chloro-6-trichloromethyl benzonitrile

sodium cyanide

Downstream raw materials:

C₈H₆ClF₃N₂O

2-(3-hydroxyphenoxy)-6-(trifluoromethyl)benzonitrile

1-(2-chloro-6-(trifluoromethyl)phenyl)ethan-1-one

2-fluoro-6-(trifluoromethyl)benzonitrile

Refernces

• 1、 -. "Method for synthesizing fluopyram". Paragraph 0040; 0044-0046; 0072; 0076-0078. . Retrieved 2021/11/10.
• 2、 Adams, Dave J.,Clark, James H.,Hansen, Liv B.,Sanders, Victoria C.,Tavener, Stewart J.. "Aromatic trifluoromethyldenitration and trifluoromethyldecyanation using trifluoromethyltrimethylsilane". . p. 3081 - 3085. Retrieved 2007/10/03.