3-(4H-1,2,4-triazol-4-yl)benzoic acid

Base Information

• Chemical Name: 3-(4H-1,2,4-triazol-4-yl)benzoic acid
• CAS No.: 335255-80-6
• Molecular Formula: C9H7N3O2
• Molecular Weight: 189.173
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID90424478
• Nikkaji Number: J2.821.416B
• Mol file: 335255-80-6.mol

Synonyms:3-(4H-1,2,4-triazol-4-yl)benzoic acid;335255-80-6;3-(1,2,4-triazol-4-yl)benzoic acid;3-[1,2,4]Triazol-4-yl-benzoic acid;3-[1,2,4]Triazol-4-ylbenzoic acid;SCHEMBL942202;DTXSID90424478;CFDCJKUCKNZXBW-UHFFFAOYSA-N;MFCD07643297;STK667537;AKOS000112638;AT12251;BS-37551;3-(4H-1,2,4-triazol-4-yl)benzoicacid;3-(4H-1,2,4-Triazole-4-yl)benzoic acid;CS-0110794;3-(4H-1,2,4-Triazol-4-yl)-benzoic acid;A918421;3-(4H-1,2,4-Triazol-4-yl)benzoic acid, AldrichCPR

Chemical Property of 3-(4H-1,2,4-triazol-4-yl)benzoic acid

Chemical Property:

• Vapor Pressure: 7.03E-09mmHg at 25°C
• Boiling Point: 449.9°C at 760 mmHg
• Flash Point: 225.9°C
• PSA: 68.01000
• Density: 1.39g/cm³
• LogP: 0.96550
• Storage Temp.: Refrigerator, under inert atmosphere
• Solubility.: DMSO (Slightly, Sonicated), Methanol (Slightly, Sonicated)
• 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: 216

Purity/Quality:

97% ^*data from raw suppliers

3-(4H-1,2,4-Triazol-4-yl)-benzoicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC(=C1)N2C=NN=C2)C(=O)O
• Uses: 3-(4H-1,2,4-Triazol-4-yl)-benzoic Acid can be used for anti-inflammatory activity.

Technology Process of 3-(4H-1,2,4-triazol-4-yl)benzoic acid

There total 2 articles about 3-(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: 96.0%

meta-aminobenzoic acid (99-05-8,159139-79-4) + {N'-[(dimethylamino)methylene]-N,N-dimethylhydrazonoformamide dihydrochloride} (16227-06-8) → 3-(4H-1,2,4-triazole-4-yl)benzoic acid (335255-80-6)

Guidance literature:

In benzene; for 7h; Reflux;

DOI:10.1002/hc.20566

Reference yield: 65.0%

N,N'-bis(dimethylaminomethylene)hydrazine (16114-05-9,291307-12-5) + meta-aminobenzoic acid (99-05-8,159139-79-4) → 3-(4H-1,2,4-triazole-4-yl)benzoic acid (335255-80-6)

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

Reference yield: 49.0%

3-(4H-1,2,4-triazole-4-yl)benzoic acid (335255-80-6) + cadmium(II) iodide (7790-80-9) → Cd(2+)*C9H6N3O2(1-)*I(1-)

Guidance literature:

In water; at 120 ℃; for 72h; High pressure;

DOI:10.1016/j.ica.2016.03.010

upstream raw materials:

N,N'-bis(dimethylaminomethylene)hydrazine

meta-aminobenzoic acid

{N'-[(dimethylamino)methylene]-N,N-dimethylhydrazonoformamide dihydrochloride}

Downstream raw materials:

3-Oxo-3-(3-[1,2,4]triazol-4-yl-phenyl)-propionic Acid Ethyl Ester