2-Fluoro-6-(trifluoromethyl)benzonitrile

Base Information

• Chemical Name: 2-Fluoro-6-(trifluoromethyl)benzonitrile
• CAS No.: 133116-83-3
• Molecular Formula: C8H3F4N
• Molecular Weight: 189.112
• Hs Code.: 29269090
• European Community (EC) Number: 627-838-5
• DSSTox Substance ID: DTXSID70157959
• Nikkaji Number: J379.423G
• Wikidata: Q72477347
• Mol file: 133116-83-3.mol

Synonyms:2-Fluoro-6-(trifluoromethyl)benzonitrile;133116-83-3;2-fluoro-6-trifluoromethylbenzonitrile;Benzonitrile, 2-fluoro-6-(trifluoromethyl)-;MFCD00061153;.alpha.,.alpha.,.alpha.,6-Tetrafluoro-o-tolunitrile;2-Fluoro-6-trifluoromethyl-benzonitrile;Chlortetracyclinehydrochloride;SCHEMBL646513;DTXSID70157959;BCP19422;CL8168;AKOS005064103;AC-4093;CS-W015968;DS-0818;PS-8417;SB40460;SY014549;2-Fluoro-6-(trifluoromethyl)benzonitrile #;2-Cyano-1-fluoro-3-(trifluoromethyl)benzene;2-Fluoro-6-trifluoromethylbenzenecarbonitrile;A2828;AM20060079;F0701;FT-0612384;2-Fluoro-6-(trifluoromethyl)benzonitrile, 97%;EN300-212184;J-509507

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

Chemical Property:

• Vapor Pressure: 0.379mmHg at 25°C
• Melting Point: 26-28 °C
• Refractive Index: n20/D 1.452(lit.)
• Boiling Point: 197.4 °C at 760 mmHg
• Flash Point: 98.9 °C
• PSA: 23.79000
• Density: 1.37 g/cm³
• LogP: 2.71618
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 0
• Exact Mass: 189.02016175
• Heavy Atom Count: 13
• Complexity: 226

Purity/Quality:

98%, ^*data from raw suppliers

2-Fluoro-6-(trifluoromethyl)benzonitrile ^*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

MSDS Files:

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=CC(=C(C(=C1)F)C#N)C(F)(F)F
• Uses: 2-Fluoro-6-(trifluoromethyl)benzonitrile acts as a reagent in the synthesis of Quinolinecarboxamides for the treatment of autoimmune disorders. 2-Fluoro-6-(trifluoromethyl)benzonitrile may be used in chemical synthesis.

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

There total 2 articles about 2-Fluoro-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: 76.0%

2-fluoro-6-iodobenzonitrile (79544-29-9) + potassium trimethoxy(trifluoromethyl)boranuide → 2-fluoro-6-(trifluoromethyl)benzonitrile (133116-83-3)

Guidance literature:

With copper(l) iodide; 1,10-Phenanthroline; In dimethyl sulfoxide; at 60 ℃; for 16h; Inert atmosphere;

DOI:10.1002/chem.201002749

Reference yield:

2-chloro-6-trifluoromethylbenzonitrile (129604-28-0) → 2-fluoro-6-(trifluoromethyl)benzonitrile (133116-83-3)

Guidance literature:

With potassium fluoride; In N,N-dimethyl-formamide; at 20 ℃; Temperature; Industrial scale;

Reference yield: 100.0%

2-fluoro-6-(trifluoromethyl)benzonitrile (133116-83-3) → (2-fluoro-6-(trifluoromethyl) phenyl)methanamine (239087-06-0)

Guidance literature:

With borane-THF; In tetrahydrofuran; at 60 ℃; Reflux;

DOI:10.1021/jm8006454

upstream raw materials:

2-fluoro-6-iodobenzonitrile

2-chloro-6-trifluoromethylbenzonitrile

Downstream raw materials:

5-(trifluoromethyl)quinazoline-2,4-diamine

2-(2-methyl-4-pyrrolidin-1-yl-quinolin-7-ylmethoxy)-6-trifluoromethyl-benzonitrile

5-trifluoromethyl-5,8-dideazafolic acid

5-trifluoromethyl-5,8-dideazaisofolic acid

Refernces

• 1、 -. "Preparation method for 2-cyano-3-fluorobenzotrifluoride". Paragraph 0028; 0038-0041; 0046-0049. . Retrieved 2019/04/17.