3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole

Base Information

• Chemical Name: 3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole
• CAS No.: 35179-55-6
• Molecular Formula: C₈H₉F₃N₂
• Molecular Weight: 190.168
• European Community (EC) Number: 673-809-5
• DSSTox Substance ID: DTXSID50956624
• Nikkaji Number: J656.892K
• Wikidata: Q82936722
• Mol file: 35179-55-6.mol

Synonyms:3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole;35179-55-6;890005-22-8;3-trifluoromethyl-4,5,6,7-tetrahydro-1h-indazole;4,5,6,7-Tetrahydro-3-(trifluoromethyl)-1H-indazole;4,5,6,7-Tetrahydro-3-(trifluoromethyl)-2H-indazole;4,5,6,7-tetrahydro-3-trifluoromethyl-1h-indazole;CDS1_000236;Maybridge1_002524;DivK1c_001276;SCHEMBL1006964;HMS548K16;DTXSID50956624;AMY33177;BBL040644;MFCD01312181;STK350816;AKOS000268419;AKOS000271290;FS-1623;CS-0060795;FT-0691943;EN300-230709;W18058;3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole;4,5,6,7-tetrahydro-3-(trifluoromethyl)-indazole;J-019977

Chemical Property of 3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole

Chemical Property:

• Melting Point: 121.9 °C
• Boiling Point: 255.6±35.0 °C(Predicted)
• PKA: 11.88±0.20(Predicted)
• PSA: 28.68000
• Density: 1.345±0.06 g/cm3(Predicted)
• LogP: 2.30730
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 190.07178278
• Heavy Atom Count: 13
• Complexity: 192

Purity/Quality:

98%min ^*data from raw suppliers

3-(Trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C1CCC2=C(C1)C(=NN2)C(F)(F)F

Technology Process of 3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole

There total 6 articles about 3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole 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: 100.0%

sodium 2-(trifluoroacetyl)cyclohexanonate → 3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole (890005-22-8,35179-55-6)

Guidance literature:

With hydrazine hydrate; acetic acid; at 65 ℃; for 16h;

DOI:10.1515/znb-2009-0510

Reference yield: 95.0%

2-pentafluoroethyl-cyclohexanone (56734-75-9) → 3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole (890005-22-8,35179-55-6)

Guidance literature:

With hydrazine hydrate; In ethanol; for 6h; Heating;

Reference yield: 66.0%

2-(2,2,2-trifluoroacetyl)cyclohexanone (387-89-3) → 3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole (890005-22-8,35179-55-6)

Guidance literature:

2-(2,2,2-trifluoroacetyl)cyclohexanone; With hydrazine hydrate; In ethanol; Reflux;

With hydrogenchloride; water; for 0.0166667h; Reflux;

DOI:10.1016/j.tet.2012.10.034

upstream raw materials:

2-pentafluoroethyl-cyclohexanone

2-(2,2,2-trifluoroacetyl)cyclohexanone

1-nitro-4-trifluoroacetoxy-benzene

cyclohexanone

Downstream raw materials:

4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

Refernces

• 1、 Sevenard, Dmitri V.,Khomutov, Oleg G.,Boltachova, Nadezhda S.,Filyakova, Vera I.,Vogel, Vera,Lork, Enno,Vyacheslav Ya. Sosnovskikh,Iaroshenko, Viktor O.,Roeschenthalerc, Gerd-Volker. "Metal and boron derivatives of fluorinated cyclic 1,3-dicarbonyl compounds". scheme or table. p. 541 - 550. Retrieved 2009/09/07.
• 2、 Teichert, Johannes,Oulie, Pascal,Jacob, Kane,Vendier, Laure,Etienne, Michel,Claramunt, Rosa M.,Lopez, Concepcion,Perez Medina, Carlos,Alkorta, Ibon,Elguero, Jose. "The structure of fluorinated indazoles: The effect of the replacement of a H by a F atom on the supramolecular structure of NH-indazoles". . p. 936 - 946. Retrieved 2008/02/12.