1H-1,2,3-Triazole-4,5-dicarboxylic acid

Base Information

• Chemical Name: 1H-1,2,3-Triazole-4,5-dicarboxylic acid
• CAS No.: 4546-95-6
• Molecular Formula: C4H3N3O4
• Molecular Weight: 157.086
• Hs Code.: 2933990090
• European Community (EC) Number: 630-615-5
• NSC Number: 83126
• Nikkaji Number: J1.868.454C,J236.266J
• ChEMBL ID: CHEMBL324653
• Mol file: 4546-95-6.mol

Synonyms:4546-95-6;1H-1,2,3-Triazole-4,5-dicarboxylic acid;1,2,3-Triazole-4,5-dicarboxylic acid;2h-1,2,3-triazole-4,5-dicarboxylic acid;2H-triazole-4,5-dicarboxylic acid;294853-04-6;v-Triazole-4,5-dicarboxylic acid;1H-triazole-4,5-dicarboxylic acid;NSC83126;YSWG086;SCHEMBL211857;CHEMBL324653;SCHEMBL11029352;4,5-Dicarboxy-1,2,3-triazole;TZFOEYRGARRRGO-UHFFFAOYSA-N;KUC107934N;BBL000197;MFCD00005246;NSC-83126;STK291559;AKOS005428469;KSC-20-108;AS-62906;CS-0018654;EU-0034470;FT-0606222;1,2,3-Triazole-4,5-dicarboxylic acid, 98%;1H-1,2,3-Triazole-4,5-dicarboxylic acid #;W17754;SR-01000397580;SR-01000397580-1

Chemical Property of 1H-1,2,3-Triazole-4,5-dicarboxylic acid

Chemical Property:

• Vapor Pressure: 1.15E-14mmHg at 25°C
• Melting Point: 200oC (dec.)(lit.)
• Boiling Point: 587.9oC at 760 mmHg
• PKA: pK1:1.86;pK2:5.90;pK3:9.30 (25°C)
• Flash Point: 309.3oC
• PSA: 116.17000
• Density: 1.981g/cm3
• LogP: -0.79890
• Storage Temp.: 2-8°C
• XLogP3: -0.7
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 157.01235559
• Heavy Atom Count: 11
• Complexity: 174

Purity/Quality:

98%,99%, ^*data from raw suppliers

1H-1,2,3-triazole-4,5-dicarboxylicacid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-37/39

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1(=NNN=C1C(=O)O)C(=O)O
• Uses: 1H-1,2,3-Triazole-4,5-dicarboxylic Acid is used in preparation of high purity triazole.

Technology Process of 1H-1,2,3-Triazole-4,5-dicarboxylic acid

There total 25 articles about 1H-1,2,3-Triazole-4,5-dicarboxylic 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: 98.07%

1,2,3-Benzotriazole (95-14-7,27556-51-0) → 1H-1,2,3-triazole-4,5-dicarboxylic acid (4546-95-6,294853-04-6)

Guidance literature:

1,2,3-Benzotriazole; With sulfuric acid; tetrabutylammomium bromide; In chloroform; water; pH=0.5 - 1; Reflux;

With potassium permanganate; In chloroform; water; for 1h;

Reference yield: 91.0%

2H-1,2,3-triazole-4,5-dicarbonitrile (53817-16-6) → 1H-1,2,3-triazole-4,5-dicarboxylic acid (4546-95-6,294853-04-6)

Guidance literature:

With sodium hydroxide; In water; for 0.75h; Reflux;

DOI:10.3390/molecules26216735

Reference yield:

5(6)-methylbenzotriazole (136-85-6) → 1h-benzotriazole-5-carboxylic acid (23814-12-2) + 1H-1,2,3-triazole-4,5-dicarboxylic acid (4546-95-6,294853-04-6)

Guidance literature:

With permanganate(VII) ion;

upstream raw materials:

5⁽⁶⁾-methylbenzotriazole

1h-benzotriazole-5-carboxylic acid

2-(4-hydroxyphenyl)benzotriazole

1-benzyl-1H-[1,2,3]-triazole-4,5-dicarboxylic acid

Downstream raw materials:

1,2,3-triazole

2-methyl-1,3-oxazol-4-carboxylic acid

Refernces

• 1、 -. "Preparation method of nitrogen-containing aromatic dicarboxylic acid". Paragraph 0145-0148. . Retrieved 2020/03/02.
• 2、 -. "1,2,3-triazole synthesizing method". Paragraph 0032-0034; 0036-0038; 0040-0042; 0044-0046. . Retrieved 2019/02/03.