4,5,6,7-Tetrafluoro-1H-benzo[d][1,2,3]triazole

Base Information

• Chemical Name: 4,5,6,7-Tetrafluoro-1H-benzo[d][1,2,3]triazole
• CAS No.: 26888-72-2
• Molecular Formula: C6HF4N3
• Molecular Weight: 191.09
• DSSTox Substance ID: DTXSID40423370
• Nikkaji Number: J850.856I
• Wikidata: Q72505096
• Mol file: 26888-72-2.mol

Synonyms:4,5,6,7-Tetrafluoro-1H-benzo[d][1,2,3]triazole;26888-72-2;4,5,6,7-tetrafluoro-2H-benzotriazole;4,5,6,7-tetrafluoro-1H-benzotriazole;4,5,6,7-tetrafluoro-1H-1,2,3-benzotriazole;tetrafluorobenzotriazole;C6HF4N3;SCHEMBL2409809;DTXSID40423370;DQGMLVOXCVGHIM-UHFFFAOYSA-N;MFCD01935458;s10219;AS-66926;CS-0157954;EN300-6487228;1H-1,2,3-benzotriazole, 4,5,6,7-tetrafluoro-;A877110

Chemical Property of 4,5,6,7-Tetrafluoro-1H-benzo[d][1,2,3]triazole

Chemical Property:

• Boiling Point: 354.5±37.0 °C(Predicted)
• PKA: 4.87±0.40(Predicted)
• PSA: 41.57000
• Density: 1.817±0.06 g/cm3(Predicted)
• LogP: 1.51430
• Storage Temp.: under inert gas (nitrogen or Argon) at 2-8°C
• XLogP3: 1.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 0
• Exact Mass: 191.01065969
• Heavy Atom Count: 13
• Complexity: 184

Purity/Quality:

97% ^*data from raw suppliers

4,5,6,7-Tetrafluoro-1H-benzo[d][1,2,3]triazole 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C1(=C(C2=NNN=C2C(=C1F)F)F)F

Technology Process of 4,5,6,7-Tetrafluoro-1H-benzo[d][1,2,3]triazole

There total 4 articles about 4,5,6,7-Tetrafluoro-1H-benzo[d][1,2,3]triazole 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: 75.0%

3,4,5,6-tetrafluoro-benzene-1,2-diamine (2993-07-9) → 4,5,6,7-tetrafluorobenzotriazole (26888-72-2)

Guidance literature:

With acetic acid; sodium nitrite; at 70 ℃; for 0.5h;

DOI:10.1016/S0022-1139(96)03517-8

Reference yield:

pentafluoronitrobenzen (880-78-4) → 4,5,6,7-tetrafluorobenzotriazole (26888-72-2)

Guidance literature:

Multi-step reaction with 3 steps

1: 66 percent / NH₃ / diethyl ether / 18 h / Ambient temperature

2: 64 percent / SnCl₂, conc. aq. HCl / ethanol / 0.5 h / Heating

3: 75 percent / aq. NaNO₂, AcOH / 0.5 h / 70 °C

With hydrogenchloride; ammonia; acetic acid; tin(ll) chloride; sodium nitrite; In diethyl ether; ethanol;

DOI:10.1016/S0022-1139(96)03517-8

Reference yield:

2,3,4,5-tetrafluoro-6-nitroaniline (6157-98-8) → 4,5,6,7-tetrafluorobenzotriazole (26888-72-2)

Guidance literature:

Multi-step reaction with 2 steps

1: 64 percent / SnCl₂, conc. aq. HCl / ethanol / 0.5 h / Heating

2: 75 percent / aq. NaNO₂, AcOH / 0.5 h / 70 °C

With hydrogenchloride; acetic acid; tin(ll) chloride; sodium nitrite; In ethanol;

DOI:10.1016/S0022-1139(96)03517-8

upstream raw materials:

3,4,5,6-tetrafluoro-benzene-1,2-diamine

pentafluoronitrobenzen

2,3,4,5-tetrafluoro-6-nitroaniline

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