1-(2-chlorophenyl)-5-methyl-1H-1,2,3-triazole-4-carboxylic acid

Base Information

• Chemical Name: 1-(2-chlorophenyl)-5-methyl-1H-1,2,3-triazole-4-carboxylic acid
• CAS No.: 99074-45-0
• Molecular Formula: C10H8ClN3O2
• Molecular Weight: 237.645
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID30356941
• Nikkaji Number: J1.174.066I
• Wikidata: Q72457236
• Mol file: 99074-45-0.mol

Synonyms:99074-45-0;1-(2-chlorophenyl)-5-methyl-1H-1,2,3-triazole-4-carboxylic acid;1-(2-CHLOROPHENYL)-5-METHYL-1H-[1,2,3]TRIAZOLE-4-CARBOXYLIC ACID;1-(2-chlorophenyl)-5-methyltriazole-4-carboxylic acid;AN-664/14507036;DTXSID30356941;1-(2-Chlorophenyl)-5-methyl-1H-1,2,3-triazole-4-carboxylicacid;1-(2-Chloro-phenyl)-5-methyl-1H-[1,2,3]triazole-4-carboxylic acid;AKOS002676733;CS-0258009;EN300-68826;Z381397824

Chemical Property of 1-(2-chlorophenyl)-5-methyl-1H-1,2,3-triazole-4-carboxylic acid

Chemical Property:

• Boiling Point: 463.6 °C at 760 mmHg
• Flash Point: 234.2 °C
• PSA: 68.01000
• Density: 1.48 g/cm³
• LogP: 1.92730
• Storage Temp.: 2-8°C
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 237.0305042
• Heavy Atom Count: 16
• Complexity: 277

Purity/Quality:

98%Min ^*data from raw suppliers

1-(2-Chlorophenyl)-5-methyl-1H-1,2,3-triazole-4-carboxylicacid 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(N=NN1C2=CC=CC=C2Cl)C(=O)O

Technology Process of 1-(2-chlorophenyl)-5-methyl-1H-1,2,3-triazole-4-carboxylic acid

There total 3 articles about 1-(2-chlorophenyl)-5-methyl-1H-1,2,3-triazole-4-carboxylic acid 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:

ethyl 1-(2-chlorophenyl)-5-methyl-1H-1,2,3-triazole-4-carboxylate → 1-(2-chlorophenyl)-4-carboxy-5-methyl-1,2,3-triazole (99074-45-0)

Guidance literature:

With sodium hydroxide; In water;

DOI:10.1002/(SICI)1097-458X(199806)36:6<459::AID-OMR297>3.0.CO;2-H

Reference yield:

o-chloroaniline (95-51-2) → 1-(2-chlorophenyl)-4-carboxy-5-methyl-1,2,3-triazole (99074-45-0)

Guidance literature:

Multi-step reaction with 2 steps

1.1: hydrogenchloride; sodium nitrite / 0 - 5 °C

1.2: 0 - 5 °C

2.1: sodium ethanolate / ethanol

With hydrogenchloride; sodium ethanolate; sodium nitrite; In ethanol;

DOI:10.1002/jhet.1567

Reference yield:

1-azido-2-chlorobenzene (3296-07-9) → 1-(2-chlorophenyl)-4-carboxy-5-methyl-1,2,3-triazole (99074-45-0)

Guidance literature:

Multi-step reaction with 2 steps

1: sodium ethoxide / ethanol

2: sodium hydroxide / H₂O

With sodium hydroxide; sodium ethanolate; In ethanol; water; 1: Condensation / 2: Hydrolysis;

DOI:10.1002/(SICI)1097-458X(199806)36:6<459::AID-OMR297>3.0.CO;2-H

upstream raw materials:

1-azido-2-chlorobenzene

o-chloroaniline

Downstream raw materials:

1-(2-chloro-phenyl)-5-methyl-1H-[1,2,3]triazole

3-(2-chloro-phenyl)-3H-[1,2,3]triazole-4-carboxylic acid

C₁₀H₇Cl₂N₃O

Refernces

• 1、 Wang, Zhen-Jun,Yang, Hui-Hui,Tian, Lei,Zhao, Wei-Guang. "Design, synthesis, and fungicidal activities of novel 5-methyl-1H-1,2,3- Trizole-4-carboxyl amide analogues". . p. 290 - 295. Retrieved 2016/05/11.
• 2、 Wang, Zhen-Jun,Gao, Yang,Hou, Yan-Ling,Zhang, Cheng,Yu, Shu-Jing,Bian, Qiang,Li, Zheng-Ming,Zhao, Wei-Guang. "Design, synthesis, and fungicidal evaluation of a series of novel 5-methyl-1H-1,2,3-trizole-4-carboxyl amide and ester analogues". . p. 87 - 94. Retrieved 2014/11/08.