2-Chloro-6-methyl-4-(trifluoromethyl)nicotinonitrile

Base Information

• Chemical Name: 2-Chloro-6-methyl-4-(trifluoromethyl)nicotinonitrile
• CAS No.: 13600-48-1
• Molecular Formula: C8H4ClF3N2
• Molecular Weight: 220.581
• Hs Code.: 2933399090
• European Community (EC) Number: 831-542-3
• DSSTox Substance ID: DTXSID30501671
• Wikidata: Q82354179
• Mol file: 13600-48-1.mol

Synonyms:13600-48-1;2-chloro-6-methyl-4-(trifluoromethyl)nicotinonitrile;2-chloro-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile;2-Chloro-6-methyl-4-(trifluoromethyl)-nicotinonitrile;MFCD10568352;SCHEMBL14967240;DTXSID30501671;AKOS005073064;HC-0739;SY292515;CS-0169768;FT-0681103;E72102;EN300-2009915;J-508962;2-Chloro-3-cyano-6-methyl-4-(trifluoromethyl)pyridine

Chemical Property of 2-Chloro-6-methyl-4-(trifluoromethyl)nicotinonitrile

Chemical Property:

• Boiling Point: 85 °C
• PKA: -2.69±0.10(Predicted)
• PSA: 36.68000
• Density: 1.44±0.1 g/cm3(Predicted)
• LogP: 2.93388
• Storage Temp.: under inert gas (nitrogen or Argon) at 2-8°C
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 0
• Exact Mass: 220.0015103
• Heavy Atom Count: 14
• Complexity: 257

Purity/Quality:

98%min ^*data from raw suppliers

2-Chloro-6-methyl-4-(trifluoromethyl)nicotinonitrile ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC(=C(C(=N1)Cl)C#N)C(F)(F)F
• Uses: 2-Chloro-6-methyl-4-(trifluoromethyl)nicotinonitrile is used in preparation of heterocyclic derivatives as DNA polymerase theta inhibitors.

Technology Process of 2-Chloro-6-methyl-4-(trifluoromethyl)nicotinonitrile

There total 3 articles about 2-Chloro-6-methyl-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: 90.0%

2-hydroxy-6-methyl-4-(trifluoromethyl)-3-pyridinecarbonitrile (654-49-9) → 2-chloro-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile (13600-48-1)

Guidance literature:

With trichlorophosphate; for 2h; Reflux;

Reference yield: 58.0%

→ 2-chloro-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile (13600-48-1)

Guidance literature:

With trichlorophosphate; for 2h; Reflux;

Reference yield:

1,1,1-Trifluoro-2,4-pentanedione (367-57-7) → 2-chloro-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile (13600-48-1)

Guidance literature:

Multi-step reaction with 2 steps

1: methanol / 12 h / Reflux

2: trichlorophosphate / 2 h / Reflux

With trichlorophosphate; In methanol;

upstream raw materials:

1,1,1-Trifluoro-2,4-pentanedione

2-hydroxy-6-methyl-4-(trifluoromethyl)-3-pyridinecarbonitrile

Refernces

• 1、 -. "Modulators of methyl modifying enzymes, compositions and uses thereof". . . Retrieved 2015/12/26.
• 2、 -. "PESTICIDAL COMPOSITIONS AND PROCESSES RELATED THERETO". Page/Page column 50; 55; 56. . Retrieved 2013/07/25.