5-(Trifluoromethyl)-1,3-benzothiazole-2-thiol

Base Information

• Chemical Name: 5-(Trifluoromethyl)-1,3-benzothiazole-2-thiol
• CAS No.: 23420-87-3
• Molecular Formula: C8H4F3NS2
• Molecular Weight: 235.254
• DSSTox Substance ID: DTXSID10350684
• Mol file: 23420-87-3.mol

Synonyms:23420-87-3;5-(Trifluoromethyl)-1,3-benzothiazole-2-thiol;5-(Trifluoromethyl)benzo[d]thiazole-2(3H)-thione;5-(trifluoromethyl)benzo[d]thiazole-2-thiol;5-(trifluoromethyl)-3H-1,3-benzothiazole-2-thione;2-mercapto-5-(trifluoromethyl)benzothiazole;2(3H)-Benzothiazolethione, 5-(trifluoromethyl)-;2-mercapto-5-trifluoromethylbenzothiazole;TimTec1_004394;C8H4F3NS2;SCHEMBL1748145;SCHEMBL12265940;DTXSID10350684;HMS1546H16;MFCD01809822;STK663563;AKOS003268136;AKOS025287240;DS-9489;5-trifluoromethyl-2-mercaptobenzthiazole;2-Mercapto-5-trifluoromethyl-benzothiazole;Benzothiazole-2-thiol, 5-trifluoromethyl-;CS-0046927;EN300-23811;2-mercapto-5-trifluoromethyl-1,3-benzothiazole;O11312;W16612;2(3H)-Benzothiazole-2-thione, 5-trifluoromethyl-;5-(Trifluoromethyl)-1,3-benzothiazole-2-thiol #;SR-01000526808;SR-01000526808-1;Z57473116;5-(trifluoromethyl)-2,3-dihydro-1,3-benzothiazole-2-thione

Chemical Property of 5-(Trifluoromethyl)-1,3-benzothiazole-2-thiol

Chemical Property:

• PSA: 79.93000
• LogP: 3.60380
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 3.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 0
• Exact Mass: 234.97372597
• Heavy Atom Count: 14
• Complexity: 254

Purity/Quality:

99%, ^*data from raw suppliers

5-(Trifluoromethyl)benzo[d]thiazole-2(3H)-thione 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC2=C(C=C1C(F)(F)F)NC(=S)S2

Technology Process of 5-(Trifluoromethyl)-1,3-benzothiazole-2-thiol

There total 1 articles about 5-(Trifluoromethyl)-1,3-benzothiazole-2-thiol 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: 50.0%

carbon disulfide (75-15-0,12122-00-8) + 6,6′-disulfanediylbis(3-(trifluoromethyl)aniline) (7038-40-6) → sulfur (10544-50-0) + 2-mercapto-5-(trifluoromethyl)benzothiazole (23420-87-3)

Guidance literature:

With sodium hydrogensulfide; In water; at 80 ℃; for 10h; Inert atmosphere; Green chemistry;

DOI:10.1039/c6gc03053j

Reference yield: 99.0%

3,4,5-trichloronitrobenzen (20098-48-0) + 2-mercapto-5-(trifluoromethyl)benzothiazole (23420-87-3) → 2-(2,6-dichloro-4-nitro-phenylsulfanyl)-5-trifluoromethyl-benzothiazole (315228-88-7)

Guidance literature:

With NaH; In water; N,N-dimethyl-formamide;

Reference yield: 96.0%

triphenylbismuthane (603-33-8) + 5-(trifluoromethyl)benzo[d]thiazole-2(3H)-thione (23420-87-3) → 2-phenyl-5-(trifluoromethyl)-1,3-benzothiazole (156787-63-2)

Guidance literature:

With copper diacetate; bis(dibenzylideneacetone)-palladium⁽⁰⁾; In N,N-dimethyl-formamide; at 80 ℃; for 1h; Inert atmosphere;

DOI:10.1016/j.tetlet.2020.152152

upstream raw materials:

carbon disulfide

6,6′-disulfanediylbis(3-(trifluoromethyl)aniline)

Downstream raw materials:

2-(2,6-dichloro-4-nitro-phenylsulfanyl)-5-trifluoromethyl-benzothiazole

2-(2-Chloro-4-nitro-phenylsulfanyl)-5-trifluoromethyl-benzothiazole

1-[3-Chloro-5-nitro-2-(5-trifluoromethyl-benzothiazol-2-ylsulfanyl)-phenyl]-ethanone

5-(trifluoromethyl)-1,3-benzothiazole

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