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

Base Information

• Chemical Name: 2-chloro-4-(4H-1,2,4-triazol-4-yl)benzoic acid
• CAS No.: 842977-29-1
• Molecular Formula: C₉H₆ClN₃O₂
• Molecular Weight: 223.619
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID50390347
• Wikidata: Q82186968
• Mol file: 842977-29-1.mol

Synonyms:842977-29-1;2-chloro-4-(4H-1,2,4-triazol-4-yl)benzoic acid;2-Chloro-4-[1,2,4]triazol-4-yl-benzoic acid;2-chloro-4-(1,2,4-triazol-4-yl)benzoic acid;SCHEMBL15924845;DTXSID50390347;MFCD06809616;STK667535;AKOS000112616;BB 0261813;CS-0315561;2-Chloro-4-[1,2,4]triazol-4-ylbenzoic acid;2-chloro-4-(4H-1,2,4-triazol-4-yl)benzoicacid;A915271;SR-01000325169;SR-01000325169-1;BRD-K60063114-001-01-1;2-chloro-4-[1,2,4]triazol-4-yl-benzoic acid, AldrichCPR

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

Chemical Property:

• Vapor Pressure: 9.21E-09mmHg at 25°C
• Boiling Point: 446.7°C at 760 mmHg
• Flash Point: 223.9°C
• PSA: 68.01000
• Density: 1.54g/cm³
• LogP: 1.61890
• XLogP3: 1.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 223.0148541
• Heavy Atom Count: 15
• Complexity: 246

Purity/Quality:

97% ^*data from raw suppliers

2-chloro-4-(4{H}-1,2,4-triazol-4-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=C1N2C=NN=C2)Cl)C(=O)O

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

There total 1 articles about 2-chloro-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:

→ 2-chloro-4-(4H-1,2,4-triazol-4-yl)benzoic acid (842977-29-1)

Guidance literature:

With methanol; sodium hydroxide; In tetrahydrofuran; at 20 ℃; for 3h;

Reference yield:

2-chloro-4-(4H-1,2,4-triazol-4-yl)benzoic acid (842977-29-1) → (R)-2-chloro-N-(2-(5,6-dimethyl-1H-benzo[d]imidazol-2-yl)-2-phenylethyl)-4-(4H-1,2,4-triazol-4-yl)benzamide

Guidance literature:

Multi-step reaction with 3 steps

1.1: 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; 1-hydroxy-7-aza-benzotriazole; pyridine / N,N-dimethyl-formamide / 20 °C

2.1: lithium hydroxide; water / 1,4-dioxane / 20 °C

3.1: N-ethyl-N,N-diisopropylamine; HATU / N,N-dimethyl-formamide / 20 °C

3.2: 20 - 80 °C

With pyridine; 1-hydroxy-7-aza-benzotriazole; water; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; N-ethyl-N,N-diisopropylamine; HATU; lithium hydroxide; In 1,4-dioxane; N,N-dimethyl-formamide;

DOI:10.1016/j.bmcl.2015.04.057

Reference yield:

2-chloro-4-(4H-1,2,4-triazol-4-yl)benzoic acid (842977-29-1) → 3-(2-chloro-4-(4H-1,2,4-triazol-4-yl)benzamido)-2-methyl-2-phenylpropanoic acid

Guidance literature:

Multi-step reaction with 2 steps

1: 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; 1-hydroxy-7-aza-benzotriazole; N-ethyl-N,N-diisopropylamine / N,N-dimethyl acetamide / 4 h / 20 °C

2: water; lithium hydroxide / tetrahydrofuran / 40 °C

With 1-hydroxy-7-aza-benzotriazole; water; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; N-ethyl-N,N-diisopropylamine; lithium hydroxide; In tetrahydrofuran; N,N-dimethyl acetamide;

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