2-Chloro-6-trifluoromethylbenzothiazole

Base Information

• Chemical Name: 2-Chloro-6-trifluoromethylbenzothiazole
• CAS No.: 159870-86-7
• Molecular Formula: C8H3ClF3NS
• Molecular Weight: 237.63
• Hs Code.: 29342000
• DSSTox Substance ID: DTXSID50466935
• Nikkaji Number: J2.186.520F
• Wikidata: Q72460219
• Mol file: 159870-86-7.mol

Synonyms:2-Chloro-6-trifluoromethylbenzothiazole;159870-86-7;2-chloro-6-(trifluoromethyl)benzo[d]thiazole;2-chloro-6-(trifluoromethyl)-1,3-benzothiazole;2-chloro-6-(trifluoromethyl)benzothiazole;Benzothiazole, 2-chloro-6-(trifluoromethyl)-;2-Chloro-6-trifluoromethyl-benzothiazole;SCHEMBL334576;DTXSID50466935;BCP26422;MFCD08459022;AKOS015853042;AB45674;2-chloro-6-trifluoromethyl benzothiazole;AS-18134;AM20030076;CS-0007727;FT-0646936;2-chloro-6-trifluoromethyl-1,3-benzothiazole;A15272;J-508913

Chemical Property of 2-Chloro-6-trifluoromethylbenzothiazole

Chemical Property:

• Appearance/Colour: pale yellow brown powder
• Vapor Pressure: 0.023mmHg at 25°C
• Refractive Index: 1.579
• Boiling Point: 257.501 °C at 760 mmHg
• PKA: -1.65±0.10(Predicted)
• Flash Point: 109.533 °C
• PSA: 41.13000
• Density: 1.566 g/cm³
• LogP: 3.96850
• Storage Temp.: under inert gas (nitrogen or Argon) at 2-8°C
• XLogP3: 4.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 0
• Exact Mass: 236.9626825
• Heavy Atom Count: 14
• Complexity: 223

Purity/Quality:

99%, ^*data from raw suppliers

2-Chloro-6-trifluoromethylbenzothiazole ^*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)SC(=N2)Cl
• Uses: 2-Chloro-6-trifluoromethylbenzothiazole

Technology Process of 2-Chloro-6-trifluoromethylbenzothiazole

There total 4 articles about 2-Chloro-6-trifluoromethylbenzothiazole 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: 92.0%

2-amino-6-trifluoromethyl-1,3-benzothiazole (777-12-8) → 2-chloro-6-(trifluoromethyl)benzothiazole (159870-86-7)

Guidance literature:

With tert.-butylnitrite; copper dichloride; In acetonitrile; at 20 ℃; for 0.166667h;

2-amino-6-trifluoromethyl-1,3-benzothiazole; In acetonitrile; at 65 ℃; for 0.5h;

With hydrogenchloride; In water; acetonitrile;

Reference yield: 91.0%

6-trifluoromethyl-1,3-benzothiazole-2-thiol (401567-22-4) → 2-chloro-6-(trifluoromethyl)benzothiazole (159870-86-7)

Guidance literature:

With sulfuryl dichloride; at 20 ℃; for 2h;

DOI:10.1002/jhet.5570420440

Reference yield:

2-chloro-4-(trifluoromethyl)aniline (39885-50-2) → 2-chloro-6-(trifluoromethyl)benzothiazole (159870-86-7)

Guidance literature:

Multi-step reaction with 2 steps

1: 92 percent / dimethylformamide / 10 h / 120 °C

2: 91 percent / SO₂Cl₂ / 2 h / 20 °C

With sulfuryl dichloride; In N,N-dimethyl-formamide;

DOI:10.1002/jhet.5570420440

upstream raw materials:

6-trifluoromethyl-1,3-benzothiazole-2-thiol

2-chloro-4-(trifluoromethyl)aniline

2-amino-6-trifluoromethyl-1,3-benzothiazole

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