3-Chloromethyl-4H-[1,2,4]triazole

Base Information

• Chemical Name: 3-Chloromethyl-4H-[1,2,4]triazole
• CAS No.: 55928-92-2
• Molecular Formula: C3H4ClN3
• Molecular Weight: 117.538
• DSSTox Substance ID: DTXSID60363784
• Nikkaji Number: J491.201B
• Wikidata: Q72455445
• Mol file: 55928-92-2.mol

Synonyms:55928-92-2;3-CHLOROMETHYL-4H-[1,2,4]TRIAZOLE;5-(chloromethyl)-1H-1,2,4-triazole;3-(CHLOROMETHYL)-4H-1,2,4-TRIAZOLE;3-(chloromethyl)-1H-1,2,4-triazole;1H-1,2,4-Triazole, 3-(chloromethyl)-;SCHEMBL170780;SCHEMBL17185674;DTXSID60363784;STK672710;AKOS005592968;AKOS006377010;AB48521;EN300-219810

Chemical Property of 3-Chloromethyl-4H-[1,2,4]triazole

Chemical Property:

• Vapor Pressure: 0.00179mmHg at 25°C
• Melting Point: 98-103℃
• Refractive Index: 1.563
• Boiling Point: 292.8°C at 760 mmHg
• PKA: 9.52±0.20(Predicted)
• Flash Point: 158.7°C
• PSA: 41.57000
• Density: 1.435
• LogP: 0.54350
• XLogP3: 0.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 117.0093748
• Heavy Atom Count: 7
• Complexity: 58.1

Purity/Quality:

97% ^*data from raw suppliers

3(5)-Chloromethyl-1H-1,2,4-triazole hydrochloride ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=NNC(=N1)CCl

Technology Process of 3-Chloromethyl-4H-[1,2,4]triazole

There total 2 articles about 3-Chloromethyl-4H-[1,2,4]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: 10.0%

2-Chloro-N-{[1-(2-chloro-acetylamino)-meth-(E)-ylidene]-hydrazonomethyl}-acetamide (144498-53-3) → 5-(chloromethyl)-1,2,4-triazole (55928-92-2)

Guidance literature:

With hydrazine hydrate; In acetonitrile; Heating;

DOI:10.1002/ardp.19923250813

Reference yield:

→ 3(5)-chloromethyl-1H-1,2,4-triazole (55928-92-2)

Guidance literature:

3-Hydroxymethyl-1,2,4-triazol*HCl; SOCl2;

Reference yield: 46.0%

dmap (1122-58-3) + 5-(chloromethyl)-1,2,4-triazole (55928-92-2) → 4-Dimethylamino-1-(2H-[1,2,4]triazol-3-ylmethyl)-pyridinium; chloride (134724-12-2)

Guidance literature:

In N,N-dimethyl-formamide; at 130 ℃; for 0.25h;

DOI:10.1021/jo00044a014

upstream raw materials:

2-Chloro-N-{[1-(2-chloro-acetylamino)-meth-(E)-ylidene]-hydrazonomethyl}-acetamide

Downstream raw materials:

C₁₀H₁₃N₅

4-Dimethylamino-1-(2H-[1,2,4]triazol-3-ylmethyl)-pyridinium; chloride