2-Chloro-6-(trifluoromethoxy)Benzo[d]thiazole

Base Information

• Chemical Name: 2-Chloro-6-(trifluoromethoxy)Benzo[d]thiazole
• CAS No.: 133840-96-7
• Molecular Formula: C8H3ClF3NOS
• Molecular Weight: 253.632
• Hs Code.: 2934200090
• DSSTox Substance ID: DTXSID90434592
• Wikidata: Q72460115
• Mol file: 133840-96-7.mol

Synonyms:133840-96-7;2-Chloro-6-(trifluoromethoxy)Benzo[d]thiazole;2-chloro-6-(trifluoromethoxy)benzothiazole;2-chloro-6-(trifluoromethoxy)-1,3-benzothiazole;2-Chloro-6-(trifluoromethoxy)-benzothiazole;Benzothiazole, 2-chloro-6-(trifluoromethoxy)-;MFCD09743918;2-Chloro-6-trifluoromethoxy-benzothiazole;C8H3ClF3NOS;2-Chloro-6-trifluoromethoxybenzothiazole;SCHEMBL1748078;DTXSID90434592;BCP12872;AKOS015888694;AM62622;CS-W021664;DS-1438;SY046596;FT-0649698;2-Chloro-6-trifluoromethoxy-1,3-benzothiazole;EN300-239721;J-508908;F2158-0802

Chemical Property of 2-Chloro-6-(trifluoromethoxy)Benzo[d]thiazole

Chemical Property:

• Vapor Pressure: 0.034mmHg at 25°C
• Refractive Index: 1.578
• Boiling Point: 250.786 °C at 760 mmHg
• PKA: -1.20±0.10(Predicted)
• Flash Point: 105.472 °C
• PSA: 50.36000
• Density: 1.599 g/cm³
• LogP: 3.84830
• Storage Temp.: under inert gas (nitrogen or Argon) at 2-8°C
• XLogP3: 4.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 252.9575971
• Heavy Atom Count: 15
• Complexity: 240

Purity/Quality:

98%min ^*data from raw suppliers

2-Chloro-6-(trifluoromethoxy)benzo[d]thiazole ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC2=C(C=C1OC(F)(F)F)SC(=N2)Cl

Technology Process of 2-Chloro-6-(trifluoromethoxy)Benzo[d]thiazole

There total 5 articles about 2-Chloro-6-(trifluoromethoxy)Benzo[d]thiazole 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%

2-hydrazinyl-6-(trifluoromethoxy)benzo[d]thiazole (133840-98-9) → 2-chloro-6-(trifluoromethoxy)benzothiazole (133840-96-7)

Guidance literature:

With thionyl chloride; at 50 ℃; for 1h;

DOI:10.1080/00397919208021542

Reference yield: 90.0%

Riluzole (1744-22-5) → 2-chloro-6-(trifluoromethoxy)benzothiazole (133840-96-7)

Guidance literature:

With pyrylium tetrafluoroborate; magnesium chloride; In acetonitrile; for 16h; Heating; Sealed tube;

DOI:10.1038/s41557-021-00812-0

Reference yield:

4-(trifluoromethoxy)aniline (461-82-5) → 2-chloro-6-(trifluoromethoxy)benzothiazole (133840-96-7)

Guidance literature:

Multi-step reaction with 3 steps

1: Br₂, AcOH / 21 h / Ambient temperature

2: NH₂NH₂

3: SOCl₂

With thionyl chloride; bromine; acetic acid; hydrazine;

DOI:10.1021/jm980202u

upstream raw materials:

2-hydrazinyl-6-(trifluoromethoxy)benzo[d]thiazole

4-(trifluoromethoxy)aniline

Riluzole

Downstream raw materials:

SKA-5

2-methylamino-6-trifluoromethoxy-benzothiazole

Refernces

• 1、 Ghiazza, Clément,Faber, Teresa,Gómez-Palomino, Alejandro,Cornella, Josep. "Deaminative chlorination of aminoheterocycles". . p. 78 - 84. Retrieved 2021/12/23.
• 2、 -. "Propargyl-trifluoromethoxy-amino-benzothiazole derivatives". Page 12. . Retrieved 2008/06/13.