1-Hydroxy-6-(trifluoromethyl)benzotriazole

Base Information

• Chemical Name: 1-Hydroxy-6-(trifluoromethyl)benzotriazole
• CAS No.: 26198-21-0
• Molecular Formula: C7H4F3N3O
• Molecular Weight: 203.123
• Hs Code.: 2933990090
• European Community (EC) Number: 674-886-8
• DSSTox Substance ID: DTXSID50350825
• Nikkaji Number: J87.337C
• Wikidata: Q72482039
• ChEMBL ID: CHEMBL1890890
• Mol file: 26198-21-0.mol

Synonyms:26198-21-0;1-hydroxy-6-(trifluoromethyl)benzotriazole;6-Trifluoromethylbenzotriazol-1-ol;1-hydroxy-6-(trifluoromethyl)-1h-benzotriazole;1H-Benzotriazole, 1-hydroxy-6-(trifluoromethyl)-;6-(trifluoromethyl)-1H-1,2,3-benzotriazol-1-ol;1-Hydroxy-6-(trifluoromethyl)benzotriazol;6-(Trifluoromethyl)-1H-benzo[d][1,2,3]triazol-1-ol;6-(Trifluoromethyl)-1H-benzotriazol-1-ol;MFCD00038806;6-Trifluoromethyl-benzotriazol-1-ol;1-Hydroxy-6-trifluoromethylbenzotriazole;Maybridge1_000309;6-(trifluoromethyl)-HOBT;MLS000517139;SCHEMBL1812769;CHEMBL1890890;HMS542G01;DTXSID50350825;HMS2666A06;CCG-42291;AKOS001063555;FS-2133;6-trifluoromethyl-1-hydroxybenzotriazole;6-trifluoromethyl-l-hydroxybenzotriazole;AC-23834;SMR000343290;SY023542;1-oxidanyl-6-(trifluoromethyl)benzotriazole;AM20080825;CS-0188786;FT-0600494;FT-0638580;H1454;EN300-17312;A818319;J-504790;SR-01000632302-1;Z56917363

Chemical Property of 1-Hydroxy-6-(trifluoromethyl)benzotriazole

Chemical Property:

• Appearance/Colour: solid
• Vapor Pressure: 9.79E-05mmHg at 25°C
• Melting Point: 143-145 °C
• Refractive Index: 1.595
• Boiling Point: 328.617 °C at 760 mmHg
• PKA: 6.77±0.58(Predicted)
• Flash Point: 152.543 °C
• PSA: 50.94000
• Density: 1.695 g/cm³
• LogP: 1.68740
• Storage Temp.: Store at RT.
• Solubility.: DMSO (Slightly), Methanol (Slightly)
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 0
• Exact Mass: 203.03064625
• Heavy Atom Count: 14
• Complexity: 223

Purity/Quality:

99% ^*data from raw suppliers

1-Hydroxy-6-(trifluoromethyl)benzotriazole ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 5-36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC2=C(C=C1C(F)(F)F)N(N=N2)O
• Uses: 1-Hydroxy-6-(trifluoromethyl)benzotriazole is a fluorine benzotriazole pesticide.

Technology Process of 1-Hydroxy-6-(trifluoromethyl)benzotriazole

There total 13 articles about 1-Hydroxy-6-(trifluoromethyl)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: 96.0%

2-chloro-3-nitro-5-trifluoromethylbenzene (121-17-5) → 6-trifluoromethyl-1-hydroxybenzotriazole (26198-21-0)

Guidance literature:

With hydrazine hydrate; In ethanol; for 24h; Heating;

DOI:10.1021/jo00202a024

Reference yield: 68.0%

1-fluoro-2-nitro-4-trifluoromethyl-benzene (367-86-2) → 6-trifluoromethyl-1-hydroxybenzotriazole (26198-21-0)

Guidance literature:

With hydrazine hydrate; In ethanol; for 36h; Reflux;

DOI:10.1002/adsc.201700071

Reference yield:

2,2,5,7,8-pentamethylchroman-6-ol (950-99-2) + 6-trifluoromethyl-1H-1,2,3-benzotriazol-N-oxyl (1169875-48-2) → 2,2,5,7,8-pentamethyl-6-hydroxychroman radical (79579-90-1) + 6-trifluoromethyl-1-hydroxybenzotriazole (26198-21-0)

Guidance literature:

With bis(1-methyl-1-phenylethyl)peroxide; In acetonitrile; at 25 ℃; Kinetics; Inert atmosphere; Photolysis;

DOI:10.1021/jo500789v

upstream raw materials:

2-chloro-3-nitro-5-trifluoromethylbenzene

piperidine

6-(trifluoromethyl)-1H-benzo[d][1,2,3]triazol-1-yl diethylcarbamate

morpholine

Downstream raw materials:

O,O-bis(6-trifluoromethylbenzotriazole-1-yl) S-2-diphenylmethylsilyl-ethyl dithiophophotriester

5-Trifluoromethylbenzotriazole

hexahydro-2H-oxepin-2-one

xanth-9-one

Refernces

• 1、 Rubio-Presa, Rubén,Fernández-Rodríguez, Manuel A.,Pedrosa, María R.,Arnáiz, Francisco J.,Sanz, Roberto. "Molybdenum-Catalyzed Deoxygenation of Heteroaromatic N-Oxides and Hydroxides using Pinacol as Reducing Agent". supporting information. p. 1752 - 1757. Retrieved 2017/05/22.
• 2、 Fathalla, Magda Fouad,Khattab, Sherine Nabil. "Spectrophotometric determination of pKa's of 1-Hydroxybenzotriazole and oxime derivatives in 95% acetonitrile-water". experimental part. p. 324 - 332. Retrieved 2012/05/04.