1-[4-(Difluoromethoxy)phenyl]-1H-1,2,4-triazole-3-carboxylic acid

Base Information

Chemical Name:1-[4-(Difluoromethoxy)phenyl]-1H-1,2,4-triazole-3-carboxylic acid
CAS No.:1020253-52-4
Molecular Formula:C₁₀H₇F₂N₃O₃
Molecular Weight:255.181
Hs Code.:
DSSTox Substance ID:DTXSID501169092

Synonyms:1-[4-(Difluoromethoxy)phenyl]-1H-1,2,4-triazole-3-carboxylic acid;1020253-52-4;SCHEMBL15578530;QHLAUOKOMAXEDJ-UHFFFAOYSA-N;DTXSID501169092;1-(4-Difluoromethoxy-phenyl)-1H-[1,2,4]triazole-3-carboxylic acid, AldrichCPR

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Chemical Property of 1-[4-(Difluoromethoxy)phenyl]-1H-1,2,4-triazole-3-carboxylic acid

Chemical Property:

XLogP3:2.4
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:7
Rotatable Bond Count:4
Exact Mass:255.04554742
Heavy Atom Count:18
Complexity:298

Purity/Quality:

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:

Useful:

Canonical SMILES:C1=CC(=CC=C1N2C=NC(=N2)C(=O)O)OC(F)F

Technology Process of 1-[4-(Difluoromethoxy)phenyl]-1H-1,2,4-triazole-3-carboxylic acid

There total 3 articles about 1-[4-(Difluoromethoxy)phenyl]-1H-1,2,4-triazole-3-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: 7.0%

: C₁₂H₁₁F₂N₃O₃

: 1020253-52-4
1-(4-(difluoromethoxy)phenyl)-1H-1,2,4-triazole-3-carboxylic acid

Guidance literature:: With lithium hydroxide monohydrate; water; In tetrahydrofuran; methanol; at 80 ℃; for 2h;

Reference yield: 7.0%

: 2999-46-4
Ethyl isocyanoacetate

: 22236-10-8
4-difluoromethoxyaniline

: 1020253-52-4
1-(4-(difluoromethoxy)phenyl)-1H-1,2,4-triazole-3-carboxylic acid

Guidance literature:: 4-difluoromethoxyaniline; With hydrogenchloride; sodium nitrite; In water; at 0 ℃; for 0.5h;

Ethyl isocyanoacetate; With sodium acetate; In methanol; water; at 0 ℃; for 2h;

With lithium hydroxide monohydrate; water; In tetrahydrofuran; methanol; water; at 80 ℃; for 2h;

Reference yield:

: 22236-10-8
4-difluoromethoxyaniline

: 1020253-52-4
1-(4-(difluoromethoxy)phenyl)-1H-1,2,4-triazole-3-carboxylic acid

Guidance literature:: Multi-step reaction with 2 steps

1.1: hydrogenchloride; sodium nitrite / water / 0.5 h / 0 - 5 °C

1.2: 2 h / 0 °C

2.1: water; lithium hydroxide monohydrate / tetrahydrofuran; methanol / 2 h / 80 °C

With hydrogenchloride; lithium hydroxide monohydrate; water; sodium nitrite; In tetrahydrofuran; methanol; water;