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

Base Information

• Chemical Name: 1-(4-bromophenyl)-5-methyl-1H-1,2,3-triazole-4-carboxylic acid
• CAS No.: 20725-34-2
• Molecular Formula: C₁₀H₈BrN₃O₂
• Molecular Weight: 282.096
• DSSTox Substance ID: DTXSID301179261
• Nikkaji Number: J1.174.068E
• Mol file: 20725-34-2.mol

Synonyms:1-(4-bromophenyl)-5-methyl-1H-1,2,3-triazole-4-carboxylic acid;20725-34-2;1-(4-bromophenyl)-5-methyltriazole-4-carboxylic acid;AN-664/14507041;SCHEMBL16697767;DTXSID301179261;HMS3435K06;1-(4-bromophenyl)-5-methyl-1,2,3-triazole-4-carboxylic acid;1-(4-bromo-phenyl)-5-methyl-1H-[1,2,3]triazole-4-carboxylic acid;MFCD02168482;STK893141;AKOS002677007;AB90879;CCG-126870;DS-18908;BB 0242698;CS-0061156;VU0613694-1;EN300-695542;W16847;A918798;F3382-0496;1-(4-bromophenyl)-5-methyl-1H-1,2,3-triazole-4-carboxylicacid;1-(4-Bromo-phenyl)-5-methyl-1H-[1,2,3]triazo le-4-carboxylic acid

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

Chemical Property:

• Storage Temp.: under inert gas (nitrogen or Argon) at 2-8°C
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 280.97999
• Heavy Atom Count: 16
• Complexity: 269

Purity/Quality:

97% ^*data from raw suppliers

1-(4-Bromophenyl)-5-methyl-1H-1,2,3-triazole-4-carboxylicacid 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC1=C(N=NN1C2=CC=C(C=C2)Br)C(=O)O

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

There total 6 articles about 1-(4-bromophenyl)-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: 40.0%

1-azido-4-bromobenzene (2101-88-4) + ethyl acetoacetate (141-97-9) → 1-(4-bromo-phenyl)-5-methyl-1H-[1,2,3]triazole-4-carboxylic acid (20725-34-2)

Guidance literature:

With sodium ethanolate; In ethanol;

DOI:10.1007/s10870-008-9426-7

Reference yield:

1-(4-bromo-phenyl)-5-methyl-1H-[1,2,3]triazole-4-carboxylic acid methyl ester (1147190-28-0) → 1-(4-bromo-phenyl)-5-methyl-1H-[1,2,3]triazole-4-carboxylic acid (20725-34-2)

Guidance literature:

With water; lithium hydroxide; In tetrahydrofuran; at 20 ℃;

Reference yield:

1-azido-4-bromobenzene (2101-88-4) → 1-(4-bromo-phenyl)-5-methyl-1H-[1,2,3]triazole-4-carboxylic acid (20725-34-2)

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:

ethyl 1-(4-bromophenyl)-5-methyl-1H-1,2,3-triazole-4-carboxylate

1-azido-4-bromobenzene

ethyl acetoacetate

1-(4-bromo-phenyl)-5-methyl-1H-[1,2,3]triazole-4-carboxylic acid methyl ester

Downstream raw materials:

ethyl 1-(4-bromophenyl)-5-methyl-1H-1,2,3-triazole-4-carboxylate

C₁₀H₇BrClN₃O

1-(4-bromophenyl)-5-methyl-1H-1,2,3-triazole

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