1-(4-fluorophenyl)-5-methyl-1H-1,2,3-triazole-4-carboxylic acid

Base Information

• Chemical Name: 1-(4-fluorophenyl)-5-methyl-1H-1,2,3-triazole-4-carboxylic acid
• CAS No.: 887035-89-4
• Molecular Formula: C10H8FN3O2
• Molecular Weight: 221.191
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID60424642
• Wikidata: Q82237300
• ChEMBL ID: CHEMBL1608691
• Mol file: 887035-89-4.mol

Synonyms:887035-89-4;1-(4-fluorophenyl)-5-methyl-1H-1,2,3-triazole-4-carboxylic acid;1-(4-Fluorophenyl)-5-methyl-1,2,3-triazole-4-carboxylic acid;1-(4-Fluoro-phenyl)-5-methyl-1H-[1,2,3]triazole-4-carboxylic acid;1-(4-fluorophenyl)-5-methyltriazole-4-carboxylic acid;MFCD07397776;MLS-0111567.0001;SCHEMBL3402693;CHEMBL1608691;BDBM45780;cid_6494334;DTXSID60424642;AEXWTPJOQWLAFH-UHFFFAOYSA-N;HMS3434L20;STL139307;AKOS000301635;BS-3099;CCG-126764;AC-23624;SY014319;BB 0242697;CS-0247048;FT-0721334;EN300-35477;A861553;1-(4-fluorophenyl)-5-methyl-4-triazolecarboxylic acid;1-(4-fluorophenyl)-5-methyl-triazole-4-carboxylic acid;Z235333751;1-(4-Fluoro-phenyl)-5-methyl-1H-[1,2,3]triazol e-4-carboxylic acid

Chemical Property of 1-(4-fluorophenyl)-5-methyl-1H-1,2,3-triazole-4-carboxylic acid

Chemical Property:

• PSA: 68.01000
• LogP: 1.41300
• XLogP3: 1.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 221.06005467
• Heavy Atom Count: 16
• Complexity: 269

Purity/Quality:

97% ^*data from raw suppliers

1-(4-Fluoro-phenyl)-5-methyl-1h-[1,2,3]triazole-4-carboxylicacid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(N=NN1C2=CC=C(C=C2)F)C(=O)O
• Uses: 1-(4-Fluoro-phenyl)-5-methyl-1h-[1,2,3]triazole-4-carboxylic acid

Technology Process of 1-(4-fluorophenyl)-5-methyl-1H-1,2,3-triazole-4-carboxylic acid

There total 7 articles about 1-(4-fluorophenyl)-5-methyl-1H-1,2,3-triazole-4-carboxylic 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: 93.45%

1-(4-fluoro-phenyl)-5-methyl-1H-[1,2,3]triazole-4-carboxylic acid ethyl ester (1147216-22-5) → 1-(4-fluoro-phenyl)-5-methyl-1H-[1,2,3]triazole-4-carboxylic acid (887035-89-4)

Guidance literature:

1-(4-fluoro-phenyl)-5-methyl-1H-[1,2,3]triazole-4-carboxylic acid ethyl ester; With water; lithium hydroxide; In tetrahydrofuran; at 20 ℃; for 18h;

With citric acid; In tetrahydrofuran; at 0 - 5 ℃; pH=3 - 4;

Reference yield: 88.0%

p-azidofluorobenzene (3296-02-4) + ethyl acetoacetate (141-97-9) → 1-(4-fluoro-phenyl)-5-methyl-1H-[1,2,3]triazole-4-carboxylic acid (887035-89-4)

Guidance literature:

With sodium methylate; In methanol;

DOI:10.1134/S1070428008100217

Reference yield:

C10H8FN3O (1182710-58-2) → 1-(4-fluoro-phenyl)-5-methyl-1H-[1,2,3]triazole-4-carboxylic acid (887035-89-4)

Guidance literature:

With sodium chlorite; sodium dihydrogenphosphate; 2-Methyl-1-butene; In tert-butyl alcohol; at 20 ℃; for 0.666667h; Inert atmosphere;

upstream raw materials:

p-azidofluorobenzene

ethyl acetoacetate

C₁₀H₈FN₃O

4-fluoroaniline

Downstream raw materials:

C₁₀H₇ClFN₃O

C₂₅H₂₂FN₅O₄S

1-(4-fluoro-phenyl)-5-methyl-1H-[1,2,3]triazole-4-carboxylic acid ethyl ester

1-(4-fluorophenyl)-5-methyl-N-(6-methyl-2-pyridinyl)-1H-1,2,3-triazole-4-carboxamide

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