2-Chloro-4-(trifluoromethyl)nicotinonitrile

Base Information

• Chemical Name: 2-Chloro-4-(trifluoromethyl)nicotinonitrile
• CAS No.: 896447-72-6
• Molecular Formula: C₇H₂ClF₃N₂
• Molecular Weight: 206.554
• Hs Code.: 2933399990
• DSSTox Substance ID: DTXSID20468668
• Wikidata: Q82295993
• Mol file: 896447-72-6.mol

Synonyms:2-chloro-4-(trifluoromethyl)nicotinonitrile;896447-72-6;2-chloro-4-(trifluoromethyl)pyridine-3-carbonitrile;2-Chloro-4-trifluoromethyl-nicotinonitrile;SCHEMBL4890077;AMY3121;DTXSID20468668;WKB44772;MFCD14584807;AKOS005071682;AE-0238;CS-0319185;A901835;J-508704

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

Chemical Property:

• PSA: 36.68000
• LogP: 2.62548
• Storage Temp.: 2-8°C
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 0
• Exact Mass: 205.9858603
• Heavy Atom Count: 13
• Complexity: 232

Purity/Quality:

99% ^*data from raw suppliers

2-Chloro-4-(trifluoromethyl)nicotinonitrile >95% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C1=CN=C(C(=C1C(F)(F)F)C#N)Cl
• Uses: 2-Chloro-4-(trifluoromethyl)nicotinonitrile is a useful reagent in the preparation of primary-?amino-?substituted naphthyridine esters.

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

There total 3 articles about 2-Chloro-4-(trifluoromethyl)nicotinonitrile 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: 38.0%

3-cyano-4-(trifluoromethyl)pyridine 1-oxide (287922-66-1) → 2-chloro-4-(trifluoromethyl)nicotinonitrile (896447-72-6) + 6-chloro-4-(trifluoromethyl)nicotinonitrile (1201187-18-9)

Guidance literature:

With trichlorophosphate; at 110 ℃; for 5h;

Reference yield:

3-cyano-4-(trifluoromethyl)pyridine 1-oxide (287922-66-1) → 2-chloro-4-(trifluoromethyl)nicotinonitrile (896447-72-6)

Guidance literature:

With trichlorophosphate; at 110 ℃; for 12h;

Reference yield:

4-(trifluoromethyl)nicotinonitrile (13600-43-6) → 2-chloro-4-(trifluoromethyl)nicotinonitrile (896447-72-6)

Guidance literature:

Multi-step reaction with 2 steps

1: trifluoroacetic acid; dihydrogen peroxide / dichloromethane; water / 16 h / 0 - 40 °C / Inert atmosphere

2: trichlorophosphate / 12 h / 110 °C

With dihydrogen peroxide; trifluoroacetic acid; trichlorophosphate; In dichloromethane; water;

upstream raw materials:

3-cyano-4-(trifluoromethyl)pyridine 1-oxide

4-(trifluoromethyl)nicotinonitrile

Refernces

• 1、 -. "NEW COMPOUNDS". Page/Page column 36-37. . Retrieved 2008/06/13.