5-Chloro-2-(1H-1,2,4-triazol-1-YL)benzoic acid

Base Information

• Chemical Name: 5-Chloro-2-(1H-1,2,4-triazol-1-YL)benzoic acid
• CAS No.: 629655-19-2
• Molecular Formula: C9H6ClN3O2
• Molecular Weight: 223.61600
• DSSTox Substance ID: DTXSID90701711
• Wikidata: Q82633475
• Mol file: 629655-19-2.mol

Synonyms:5-CHLORO-2-(1H-1,2,4-TRIAZOL-1-YL)BENZOIC ACID;629655-19-2;5-CHLORO-2-(1,2,4-TRIAZOL-1-YL)BENZOIC ACID;SCHEMBL6929488;Benzoic acid, 5-chloro-2-(1H-1,2,4-triazol-1-yl)-;DTXSID90701711;OZGSJCVAEWACOE-UHFFFAOYSA-N;AKOS005264298;AB63979;CS-0210103;EN300-260829;benzoic acid,5-chloro-2-(1h-1,2,4-triazol-1-yl)-;Z838078150;5-CHLORO-2-(1H-1,2,4-TRIAZOL-1-YL)BENZOICACID

Chemical Property of 5-Chloro-2-(1H-1,2,4-triazol-1-YL)benzoic acid

Chemical Property:

• PSA: 68.01000
• LogP: 1.61890
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 223.0148541
• Heavy Atom Count: 15
• Complexity: 252

Purity/Quality:

98%min ^*data from raw suppliers

5-chloro-2-(1H-1,2,4-triazol-1-yl)benzoicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C(C=C1Cl)C(=O)O)N2C=NC=N2

Technology Process of 5-Chloro-2-(1H-1,2,4-triazol-1-YL)benzoic acid

There total 2 articles about 5-Chloro-2-(1H-1,2,4-triazol-1-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:

5-Chloro-2-(1H-1,2,4-triazol-1-yl)benzonitrile (449758-31-0) → 5-chloro-2-(1H-1,2,4-triazol-1-yl)benzoic acid (629655-19-2)

Guidance literature:

With hydrogenchloride; Heating;

DOI:10.1016/j.bmcl.2005.07.022

Reference yield:

2,5-dichlorobenzonitrile (21663-61-6) → 5-chloro-2-(1H-1,2,4-triazol-1-yl)benzoic acid (629655-19-2)

Guidance literature:

Multi-step reaction with 2 steps

1: Cs₂CO₃; (nBu₄)NI / dimethylformamide / 90 °C

2: aq. HCl / Heating

With hydrogenchloride; tetra-(n-butyl)ammonium iodide; caesium carbonate; In N,N-dimethyl-formamide;

DOI:10.1016/j.bmcl.2005.07.022

Reference yield:

5-chloro-2-(1H-1,2,4-triazol-1-yl)benzoic acid (629655-19-2) + C17H22N4O*ClH → C26H26ClN7O2

Guidance literature:

With N-ethyl-N,N-diisopropylamine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate; In N,N-dimethyl-formamide; at 20 ℃; for 16h;

upstream raw materials:

5-Chloro-2-(1H-1,2,4-triazol-1-yl)benzonitrile

2,5-dichlorobenzonitrile

Downstream raw materials:

[5-chloro-2-(1H-1,2,4-triazol-1-yl)phenyl]methanol

1-[2-(bromomethyl)-4-chlorophenyl]-1H-1,2,4-triazole

[5-chloro-2-(1H-1,2,4-triazol-1-yl)phenyl]acetonitrile

2-(1,2,4-triazol-1-yl)-5-chlorophenylacetic acid

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