6-(Trifluoromethoxy)benzo[d]thiazole

Base Information

• Chemical Name: 6-(Trifluoromethoxy)benzo[d]thiazole
• CAS No.: 876500-72-0
• Molecular Formula: C8H4F3NOS
• Molecular Weight: 219.187
• DSSTox Substance ID: DTXSID70696671
• Nikkaji Number: J3.473.847E
• Wikidata: Q82626343
• Mol file: 876500-72-0.mol

Synonyms:6-(Trifluoromethoxy)benzo[d]thiazole;876500-72-0;6-TRIFLUOROMETHOXYBENZOTHIAZOLE;6-(trifluoromethoxy)-1,3-benzothiazole;6-trifluoromethoxy benzothiazole;SCHEMBL15281308;DTXSID70696671;DHITZHCZUWQDBD-UHFFFAOYSA-N;UXJZPZJKRGOQRV-UHFFFAOYSA-N;MFCD06659654;AKOS026673919;DS-9907;C76886;A862486

Chemical Property of 6-(Trifluoromethoxy)benzo[d]thiazole

Chemical Property:

• Boiling Point: 228.8±35.0 °C(Predicted)
• PKA: -0.13±0.10(Predicted)
• PSA: 50.36000
• Density: 1.494±0.06 g/cm3(Predicted)
• LogP: 3.19490
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 3.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 218.99656941
• Heavy Atom Count: 14
• Complexity: 211

Purity/Quality:

99%, ^*data from raw suppliers

6-(Trifluoromethoxy)benzo[d]thiazole 98% ^*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

Technology Process of 6-(Trifluoromethoxy)benzo[d]thiazole

There total 2 articles about 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: 73.0%

carbon dioxide (124-38-9,18923-20-1) + 2-amino-5-(trifluoromethoxy)benzenethiol → 6-(trifluoromethoxy)benzothiazole (876500-72-0)

Guidance literature:

carbon dioxide; With 1,8-diazabicyclo[5.4.0]undec-7-ene; In 1-methyl-pyrrolidin-2-one; at 70 ℃; for 0.5h; under 760.051 Torr; Schlenk technique;

2-amino-5-(trifluoromethoxy)benzenethiol; With phenylsilane; In 1-methyl-pyrrolidin-2-one; at 70 ℃; for 30h; under 760.051 Torr; Schlenk technique;

DOI:10.1016/j.tet.2017.05.003

Reference yield: 72.0%

Riluzole (1744-22-5) → 6-(trifluoromethoxy)benzothiazole (876500-72-0)

Guidance literature:

With isopentyl nitrite; In tetrahydrofuran; for 1h; Reflux;

DOI:10.1039/d1cc01012c

Reference yield: 77.0%

6-(trifluoromethoxy)benzothiazole (876500-72-0) + potassium selenocyanate (3425-46-5) → Riluzole (1744-22-5)

Guidance literature:

With trifluoromethylsulfonic anhydride; [bis(acetoxy)iodo]benzene; iodine; In water; at 110 ℃; for 6h; Sealed tube; Green chemistry;

DOI:10.1016/j.cclet.2021.08.070

upstream raw materials:

carbon dioxide

Riluzole

Downstream raw materials:

Riluzole

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