3-(2H-1,2,3-triazol-2-yl)propanenitrile

Base Information

• Chemical Name: 3-(2H-1,2,3-triazol-2-yl)propanenitrile
• CAS No.: 4320-93-8
• Molecular Formula: C₅H₆N₄
• Molecular Weight: 122.129
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID80585461
• Wikidata: Q82477435
• Mol file: 4320-93-8.mol

Synonyms:3-(2H-1,2,3-triazol-2-yl)propanenitrile;4320-93-8;3-(triazol-2-yl)propanenitrile;3-[1,2,3]Triazol-2-yl-propionitrile;DTXSID80585461;MFCD09040577;AKOS008093186;AS-40261;EN300-27315;Z238885214

Chemical Property of 3-(2H-1,2,3-triazol-2-yl)propanenitrile

Chemical Property:

• Boiling Point: 126-128 °C(Press: 12 Torr)
• PKA: 1.06±0.22(Predicted)
• PSA: 54.50000
• Density: 1.20±0.1 g/cm3(Predicted)
• LogP: 0.19178
• XLogP3: -0.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 122.059246208
• Heavy Atom Count: 9
• Complexity: 118

Purity/Quality:

95% ^*data from raw suppliers

3-[1,2,3]Triazol-2-yl-propionitrile ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=NN(N=C1)CCC#N

Technology Process of 3-(2H-1,2,3-triazol-2-yl)propanenitrile

There total 2 articles about 3-(2H-1,2,3-triazol-2-yl)propanenitrile 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: 25.0%

(2-hydroxymethyl)-1,2,3-triazole (78910-04-0) + acrylonitrile (107-13-1,25014-41-9) → 2-(4'-cyano-2'-oxa-1'-butyl)-1,2,3-triazole + 2-(β-cyano-1-ethyl)-1,2,3-triazole (4320-93-8)

Guidance literature:

With potassium hydroxide; at 25 - 40 ℃; for 7h;

DOI:10.1007/BF00503205

Reference yield:

→ 2-(β-cyano-1-ethyl)-1,2,3-triazole (4320-93-8)

Guidance literature:

1,2,3-Triazol, 2-Chlor-propionsaeurenitril/NaOEt (neben N¹-<2-Cyan-aethyl>-1,2,3-triazol);

upstream raw materials:

(2-hydroxymethyl)-1,2,3-triazole

acrylonitrile