4-(4H-1,2,4-triazol-4-yl)benzoic acid

Base Information

• Chemical Name: 4-(4H-1,2,4-triazol-4-yl)benzoic acid
• CAS No.: 157069-48-2
• Molecular Formula: C9H7N3O2
• Molecular Weight: 189.173
• Hs Code.: 2933990090
• European Community (EC) Number: 805-092-3
• DSSTox Substance ID: DTXSID80390355
• Nikkaji Number: J2.571.807K
• Wikidata: Q82186983
• Mol file: 157069-48-2.mol

Synonyms:4-(4H-1,2,4-triazol-4-yl)benzoic acid;157069-48-2;4-(1,2,4-triazol-4-yl)benzoic acid;4-[1,2,4]Triazol-4-yl-benzoic acid;MFCD06654839;Benzoic acid, 4-(4H-1,2,4-triazol-4-yl)-;YSWG079;F2167-0140;SCHEMBL1664108;DTXSID80390355;QCNDLFQKKMPZKH-UHFFFAOYSA-N;AMY12178;BBL030566;STK667344;AKOS000112636;3-BIPHENYL-2-CHLORO-ACETICACID;4-(4-carboxyphenyl)-1,2,4-triazole;s12291;AS-64508;4-(4H-1,2,4-triazol-4-yl)benzoicacid;4-(4-Carboxyphenyl)-4H-1,2,4-triazole;BB 0254522;CS-0110917;T3788;EN300-62433;A921341;4-(4H-1,2,4-Triazol-4-yl)benzoic acid, AldrichCPR;Z970090412

Chemical Property of 4-(4H-1,2,4-triazol-4-yl)benzoic acid

Chemical Property:

• Vapor Pressure: 6E-08mmHg at 25°C
• Melting Point: 300 °C
• Boiling Point: 424.1oC at 760 mmHg
• Flash Point: 210.3oC
• PSA: 68.01000
• Density: 1.39g/cm3
• LogP: 0.96550
• XLogP3: 0.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 189.053826475
• Heavy Atom Count: 14
• Complexity: 208

Purity/Quality:

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

4-(4H-1,2,4-Triazol-4-yl)benzoic Acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1C(=O)O)N2C=NN=C2

Technology Process of 4-(4H-1,2,4-triazol-4-yl)benzoic acid

There total 8 articles about 4-(4H-1,2,4-triazol-4-yl)benzoic 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: 99.0%

4-(4H-1,2,4-triazol-4-yl)benzoic acid ethyl ester (167626-25-7) → 4-(4’-carboxyphenyl)-1,2,4-triazole (157069-48-2)

Guidance literature:

4-(4H-1,2,4-triazol-4-yl)benzoic acid ethyl ester; With water; sodium hydroxide; In ethanol; for 0.5h; Reflux;

With hydrogenchloride; In water;

Reference yield: 75.1%

4-amino-benzoic acid (150-13-0,159246-81-8,8014-65-1) + (E)-N′-((E)-(dimethylamino)methylene)-N,N-dimethylformohydrazonamide (291307-12-5) → 4-(4’-carboxyphenyl)-1,2,4-triazole (157069-48-2)

Guidance literature:

In toluene; at 110 ℃; for 12h;

DOI:10.1039/c6ra10627g

Reference yield: 70.0%

N,N'-bis(dimethylaminomethylene)hydrazine (16114-05-9,291307-12-5) + 4-amino-benzoic acid (150-13-0,159246-81-8,8014-65-1) → 4-(4’-carboxyphenyl)-1,2,4-triazole (157069-48-2)

Guidance literature:

With toluene-4-sulfonic acid; In 5,5-dimethyl-1,3-cyclohexadiene; for 24h; Inert atmosphere; Reflux;

DOI:10.1016/j.tetlet.2009.11.098

upstream raw materials:

4-amino-benzoic acid

orthoformic acid triethyl ester

formic acid hydrazide

4-(4H-1,2,4-triazol-4-yl)benzoic acid ethyl ester

Downstream raw materials:

diaquabis[4-(4H-1,2,4-triazol-4-yl)benzoato-.kappa⁽²⁾O,O']cobalt(II)

C₂₅H₂₃FN₄O₄

Mn(4-(4-carboxyphenyl)-1,2,4-triazole(-1H))(H₂O)2

[Co(4-(4′-carboxyphenyl)-1,2,4-triazole-H)N3]n

Refernces

• 1、 Zou, Ru-Qiang,Cai, Li-Zhen,Guo, Guo-Cong. "A hydrogen-bonded 3D coordination network of CoII with 4-(p-benzoxy)-1,2,4-triazole: Hydrothermal synthesis, characterization, crystal structure and emission property". . p. 125 - 129. Retrieved 2005.
• 2、 Yan, Hao-Ran,Wang, Jian,Yu, Ying-Hui,Hou, Guang-Feng,Zhang, Hong-Xing,Gao, Jin-Sheng. "Two cationic [(Cu:XIy)x - Y]n motif based coordination polymers and their photocatalytic properties". . p. 71206 - 71213. Retrieved 2016.