2-(Bromomethyl)-5-(trifluoromethyl)-1,3-benzothiazole

Base Information

• Chemical Name: 2-(Bromomethyl)-5-(trifluoromethyl)-1,3-benzothiazole
• CAS No.: 123895-42-1
• Molecular Formula: C9H5 Br F3 N S
• Molecular Weight: 296.11
• Hs Code.: 2934200090
• European Community (EC) Number: 844-727-9
• DSSTox Substance ID: DTXSID90560587
• Wikidata: Q82444013
• Mol file: 123895-42-1.mol

Synonyms:123895-42-1;2-(BROMOMETHYL)-5-(TRIFLUOROMETHYL)-1,3-BENZOTHIAZOLE;2-(Bromomethyl)-5-(trifluoromethyl)benzo[d]thiazole;2-(Bromomethyl)-5-(trifluoromethyl)benzothiazole;Benzothiazole, 2-(bromomethyl)-5-(trifluoromethyl)-;SCHEMBL7082892;DTXSID90560587;KUAVZYOLZWNIMY-UHFFFAOYSA-N;MFCD03428525;AKOS015911291;SB14701;AC-16338;EN300-3385511;2-(BROMOMETHYL)-5-(TRIFLUOROMETHYL) BENZOTHIAZOLE

Chemical Property of 2-(Bromomethyl)-5-(trifluoromethyl)-1,3-benzothiazole

Chemical Property:

• Vapor Pressure: 0.00247mmHg at 25°C
• Boiling Point: 296.9°C at 760 mmHg
• Flash Point: 133.3°C
• PSA: 41.13000
• Density: 1.749g/cm³
• LogP: 4.21000
• XLogP3: 3.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 294.92782
• Heavy Atom Count: 15
• Complexity: 236

Purity/Quality:

97% ^*data from raw suppliers

2-(Bromomethyl)-5-(trifluoromethyl)benzo[d]thiazole 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)N=C(S2)CBr

Technology Process of 2-(Bromomethyl)-5-(trifluoromethyl)-1,3-benzothiazole

There total 3 articles about 2-(Bromomethyl)-5-(trifluoromethyl)-1,3-benzothiazole 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:

5-trifluoromethyl-2-chloromethylbenzothiazole (110704-50-2) → 2-bromomethyl-5-trifluoromethyl-benzothiazole (123895-42-1)

Guidance literature:

With sodium bromide; In N,N-dimethyl-formamide;

DOI:10.1248/cpb.45.297

Reference yield:

2-amino-4-trifluoromethylthiophenol (19406-49-6) → 2-bromomethyl-5-trifluoromethyl-benzothiazole (123895-42-1)

Guidance literature:

Multi-step reaction with 2 steps

1: ethanol / 2 h / 60 °C

2: NaBr / dimethylformamide

With sodium bromide; In ethanol; N,N-dimethyl-formamide;

DOI:10.1248/cpb.45.297

Reference yield:

→ 2-bromomethyl-5-trifluoromethyl-benzothiazole (123895-42-1)

Guidance literature:

upstream raw materials:

5-trifluoromethyl-2-chloromethylbenzothiazole

2-amino-4-trifluoromethylthiophenol