1-(Trifluoromethyl)sulphonyl-1H-benzotriazole

Base Information

• Chemical Name: 1-(Trifluoromethyl)sulphonyl-1H-benzotriazole
• CAS No.: 117632-84-5
• Molecular Formula: C₇H₄F₃N₃O₂S
• Molecular Weight: 251.189
• Hs Code.: 2933998090
• European Community (EC) Number: 834-772-2
• Nikkaji Number: J633.876C

Synonyms:117632-84-5;1-(Trifluoromethyl)sulphonyl-1H-benzotriazole;1-(trifluoromethylsulfonyl)benzotriazole;1-(Trifluoromethanesulfonyl)-1H-benzotriazole;1-((Trifluoromethyl)sulfonyl)-1H-benzo[d][1,2,3]triazole;1-[(Trifluoromethyl)sulfonyl]-1H-benzotriazole;SCHEMBL23037117;QTTZLMGXPHZYKR-UHFFFAOYSA-N;MFCD00963686;AS-75645;1-((Trifluoromethyl)sulfonyl)benzotriazole;1-(Trifluoromethylsulfonyl)-1H-benzotriazole;CS-0324867;T3167;T71617

Chemical Property of 1-(Trifluoromethyl)sulphonyl-1H-benzotriazole

Chemical Property:

• Melting Point: 36.0 to 40.0 °C
• XLogP3: 2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 1
• Exact Mass: 250.99763204
• Heavy Atom Count: 16
• Complexity: 364

Purity/Quality:

99%, ^*data from raw suppliers

1-(Trifluoromethanesulfonyl)-1H-benzotriazole ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C2C(=C1)N=NN2S(=O)(=O)C(F)(F)F

Technology Process of 1-(Trifluoromethyl)sulphonyl-1H-benzotriazole

There total 3 articles about 1-(Trifluoromethyl)sulphonyl-1H-benzotriazole 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: 87.0%

1,2,3-Benzotriazole (95-14-7,27556-51-0) + trifluoromethylsulfonic anhydride (358-23-6) → 1-((trifluoromethyl)sulfonyl)-1H-benzo[d][1,2,3]triazole (117632-84-5)

Guidance literature:

With pyridine; In dichloromethane; a) -78 deg C, 1 h, b) RT, 12 h;

Reference yield:

Trifluoromethanesulfonyl fluoride (335-05-7) + 1-(trimethylsilyl)-1H-benzotriazole (43183-36-4) → 1-((trifluoromethyl)sulfonyl)-1H-benzo[d][1,2,3]triazole (117632-84-5)

Guidance literature:

With 1,8-diazabicyclo[5.4.0]undec-7-ene; for 1h; under 0.750075 - 697.57 Torr; Sealed tube; Cooling with ice;

Reference yield:

1,2,3-Benzotriazole (95-14-7,27556-51-0) + trifluoroacetic anhydride (407-25-0) → 1-((trifluoromethyl)sulfonyl)-1H-benzo[d][1,2,3]triazole (117632-84-5) + 1,2,3-benzotriazolium trifluoromethanesulfonate

Guidance literature:

In dichloromethane; at 20 ℃; for 1h;

DOI:10.1023/B:RUJO.0000010573.40618.c0

upstream raw materials:

1,2,3-Benzotriazole

trifluoromethylsulfonic anhydride

trifluoroacetic anhydride

Trifluoromethanesulfonyl fluoride

Downstream raw materials:

1-(n-octanoyl)benzotriazole

1-benzoyl-1H-benzotriazole

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