methyl 3-chloro-1H-1,2,4-triazole-5-carboxylate

Base Information

• Chemical Name: methyl 3-chloro-1H-1,2,4-triazole-5-carboxylate
• CAS No.: 21733-05-1
• Molecular Formula: C4H4ClN3O2
• Molecular Weight: 161.54600
• Hs Code.: 2933990090
• European Community (EC) Number: 800-859-9
• DSSTox Substance ID: DTXSID20553866
• Wikidata: Q82434569
• Mol file: 21733-05-1.mol

Synonyms:21733-05-1;methyl 3-chloro-1H-1,2,4-triazole-5-carboxylate;Methyl 5-chloro-4H-1,2,4-triazole-3-carboxylate;Methyl 5-chloro-1H-1,2,4-triazole-3-carboxylate;1H-1,2,4-Triazole-3-carboxylic acid, 5-chloro-, methyl ester;SCHEMBL2944190;SCHEMBL10860665;DTXSID20553866;NDZVUEAMBRJIIJ-UHFFFAOYSA-N;MFCD13188593;AKOS005174282;MB15035;VS-02879;EN300-44885;F14181;A878946;methyl 5-chloro-1H-1, 2, 4-triazole-3-carboxylate;5-chloro-1H-[1,2,4]-triazole-3-carboxylic acid methyl ester;methyl 3-chloro-1H-1,2,4-triazole-5-carboxylate(SALTDATA: FREE)

Chemical Property of methyl 3-chloro-1H-1,2,4-triazole-5-carboxylate

Chemical Property:

• Boiling Point: 334.7±25.0 °C(Predicted)
• PKA: 5.74±0.40(Predicted)
• PSA: 67.87000
• Density: 1.552±0.06 g/cm3(Predicted)
• LogP: 0.24470
• XLogP3: 1.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 160.9992041
• Heavy Atom Count: 10
• Complexity: 143

Purity/Quality:

97% ^*data from raw suppliers

methyl3-chloro-1H-1,2,4-triazole-5-carboxylate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC(=O)C1=NNC(=N1)Cl

Technology Process of methyl 3-chloro-1H-1,2,4-triazole-5-carboxylate

There total 3 articles about methyl 3-chloro-1H-1,2,4-triazole-5-carboxylate 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: 83.0%

methanol (67-56-1) + C3H2ClN3O2 (21733-03-9) → methyl 5-chloro-1,2,4-triazole-3-carboxylate (21733-05-1)

Guidance literature:

With thionyl chloride; at 10 - 20 ℃;

DOI:10.1134/S1068162013010056

Reference yield:

→ 3-Chlor-5-methoxycarbonyl-1,2,4-triazol (21733-05-1)

Guidance literature:

Entspr. Amin, NaNO2, HCl;

DOI:10.1007/BF00479582

Reference yield:

→ methyl 5-chloro-1,2,4-triazole-3-carboxylate (21733-05-1)

Guidance literature:

3-Aminotriazolderivat (II) (via Diazoverb. I), HCl;

upstream raw materials:

methanol

C₃H₂ClN₃O₂

Downstream raw materials:

3-Carbamoyl-5-chlor-<1,2,4>triazol

Refernces