4-Cyano-1-(2,6-difluorobenzyl)-1H-1,2,3-triazole

Base Information

• Chemical Name: 4-Cyano-1-(2,6-difluorobenzyl)-1H-1,2,3-triazole
• CAS No.: 202003-06-3
• Molecular Formula: C₁₀H₆F₂N₄
• Molecular Weight: 220.181
• Hs Code.: 2933990090
• UNII: C5UG4W3SYK
• DSSTox Substance ID: DTXSID60453053
• Nikkaji Number: J3.424.082E
• Wikidata: Q72458053
• Mol file: 202003-06-3.mol

Synonyms:202003-06-3;4-CYANO-1-(2,6-DIFLUOROBENZYL)-1H-1,2,3-TRIAZOLE;1-(2,6-Difluorobenzyl)-1H-1,2,3-triazole-4-carbonitrile;1-[(2,6-difluorophenyl)methyl]triazole-4-carbonitrile;Rufinamide nitrile;C5UG4W3SYK;1-((2,6-Difluorophenyl)methyl)triazole-4-carbonitrile;1H-1,2,3-Triazole-4-carbonitrile, 1-((2,6-difluorophenyl)methyl)-;UNII-C5UG4W3SYK;SCHEMBL2948724;DTXSID60453053;PVIAOIJYIQHKPL-UHFFFAOYSA-N;AKOS015915497;FT-0659688;A814328;4-Cyano-(2,6-difluorobenzyl)-1H-1,2,3-triazole;4-Cyano-I-(2,6-difluorobenzyl)-I H-I,2,3-triazole;1-[(2,6-difluorophenyl)methyl]-4-triazolecarbonitrile;1-[[2,6-bis(fluoranyl)phenyl]methyl]-1,2,3-triazole-4-carbonitrile

Chemical Property of 4-Cyano-1-(2,6-difluorobenzyl)-1H-1,2,3-triazole

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Refractive Index: 1.61
• Boiling Point: 384.498 °C at 760 mmHg
• Flash Point: 186.338 °C
• PSA: 54.50000
• Density: 1.381 g/cm³
• LogP: 1.47628
• Storage Temp.: 2-8°C
• XLogP3: 1.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 220.05605253
• Heavy Atom Count: 16
• Complexity: 280

Purity/Quality:

99% ^*data from raw suppliers

1-[(2,6-Difluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonitrile ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C(C(=C1)F)CN2C=C(N=N2)C#N)F
• Uses: 1-[(2,6-Difluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonitrile is useful for preparation of allyl ruthenium hydroxyphosphine chloride as efficient catalyst for selective hydration of nitriles to amides in water under mild conditions.

Technology Process of 4-Cyano-1-(2,6-difluorobenzyl)-1H-1,2,3-triazole

There total 7 articles about 4-Cyano-1-(2,6-difluorobenzyl)-1H-1,2,3-triazole 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: 85.0%

2-(azidomethyl)-1,3-difluorobenzene (106308-60-5) + 2-Chloroacrylonitrile (920-37-6) → 1-(2,6-difluorobenzyl)-1H-1,2,3-triazole-4-carbonitrile (202003-06-3)

Guidance literature:

In water; at 80 ℃; for 24h;

Reference yield: 60.0%

5-amino-1-(2,6-difluorobenzyl)-1H-1,2,3-triazole-4-carbonitrile → 1-(2,6-difluorobenzyl)-1H-1,2,3-triazole-4-carbonitrile (202003-06-3)

Guidance literature:

With isopentyl nitrite; In tetrahydrofuran; at 120 ℃; for 0.333333h; under 5250.53 Torr;

DOI:10.3390/molecules24101996

Reference yield:

2-(azidomethyl)-1,3-difluorobenzene (106308-60-5) + n-heptane (142-82-5) + 2-Chloroacrylonitrile (920-37-6) → 1-(2,6-difluorobenzyl)-1H-1,2,3-triazole-4-carbonitrile (202003-06-3)

Guidance literature:

upstream raw materials:

2-(azidomethyl)-1,3-difluorobenzene

n-heptane

2-Chloroacrylonitrile

2,6-Difluorobenzyl bromide

Downstream raw materials:

rufinamide