1-Chloromethyl-1H-1,2,4-triazole

Base Information

• Chemical Name: 1-Chloromethyl-1H-1,2,4-triazole
• CAS No.: 84387-62-2
• Molecular Formula: C3H4ClN3
• Molecular Weight: 117.538
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID60395823
• Nikkaji Number: J1.532.759F
• Wikidata: Q72455443
• Mol file: 84387-62-2.mol

Synonyms:1-CHLOROMETHYL-1H-1,2,4-TRIAZOLE;84387-62-2;1-(chloromethyl)-1,2,4-triazole;1-(chloromethyl)-1H-1,2,4-triazole;1H-1,2,4-Triazole, 1-(chloromethyl)-;SCHEMBL6356094;DTXSID60395823;PXNMFQMREJNQQT-UHFFFAOYSA-N;AKOS006274521;1-(chloro-methyl)-1H-1,2,4-triazole;AS-61186;FT-0641951;I11108;A851184

Chemical Property of 1-Chloromethyl-1H-1,2,4-triazole

Chemical Property:

• Vapor Pressure: 0.0445mmHg at 25°C
• Refractive Index: 1.617
• Boiling Point: 237.6 °C at 760 mmHg
• PKA: 1.93±0.10(Predicted)
• Flash Point: 97.5 °C
• PSA: 30.71000
• Density: 1.44g/cm³
• LogP: 0.47440
• Storage Temp.: 2-8°C
• XLogP3: 0.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 117.0093748
• Heavy Atom Count: 7
• Complexity: 58.1

Purity/Quality:

99% ^*data from raw suppliers

1-Chloromethyl-1H-1,2,4-triazole ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=NN(C=N1)CCl

Technology Process of 1-Chloromethyl-1H-1,2,4-triazole

There total 3 articles about 1-Chloromethyl-1H-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: 81.0%

1-(hydroxymethyl)-1,2,4-triazole (74205-82-6) → 1-chloromethyl-1H-1,2,4-triazole (84387-62-2)

Guidance literature:

With thionyl chloride; In dichloromethane; at 70 ℃; for 4h;

Reference yield:

2-(4-chlorophenyl)-3-(2-thienyl)propionitrile (72035-54-2) → 1-[2-(4-Chlorophenyl)-2-cyano-3-(thien-2-yl)propyl]-1,2,4-triazole (147847-81-2) + 1-chloromethyl-1H-1,2,4-triazole (84387-62-2)

Guidance literature:

Reference yield:

→ 1-chloromethyl-1H-1,2,4-triazole (84387-62-2)

Guidance literature:

upstream raw materials:

1-(hydroxymethyl)-1,2,4-triazole

2-(4-chlorophenyl)-3-(2-thienyl)propionitrile

Downstream raw materials:

N'-(2,6-Dimethyl-phenyl)-hydrazinecarbodithioic acid [1,2,4]triazol-1-ylmethyl ester

fluconazole

C₂₁H₂₅N₅S₂

C₁₉H₂₁N₅S₂

Refernces

• 1、 -. "OXIMINO DERIVATIVES FOR THE TREATMENT OF DYSLIPIDEMIA". Paragraph 0242. . Retrieved 2016/04/19.
• 2、 Maier, Ludwig,Kunz, Walter. "PREPARATION OF TRIAZOLYLMETHYLPHOSPHONATES AND OF TRIAZOLYLMETHYLPHOSPHONIUMSALTS AND THEIR APPLICATION IN THE WITTIG-HORNER REACTION". . p. 201 - 204. Retrieved 2007/10/02.