2-Methyl-5-(trifluoromethyl)benzothiazole

Base Information

• Chemical Name: 2-Methyl-5-(trifluoromethyl)benzothiazole
• CAS No.: 398-99-2
• Molecular Formula: C9H6F3NS
• Molecular Weight: 217.215
• Hs Code.: 2934200090
• European Community (EC) Number: 206-914-8
• DSSTox Substance ID: DTXSID1059943
• Nikkaji Number: J213.640F
• Wikidata: Q81989010
• Mol file: 398-99-2.mol

Synonyms:398-99-2;2-Methyl-5-(trifluoromethyl)benzothiazole;2-Methyl-5-(trifluoromethyl)-1,3-benzothiazole;2-methyl-5-(trifluoromethyl)benzo[d]thiazole;Benzothiazole, 2-methyl-5-(trifluoromethyl)-;EINECS 206-914-8;MFCD00022882;2-Methyl-5-trifluoromethylbenzothiazole;BAS 00312545;F0293-0090;IFLab1_000728;SCHEMBL9853857;DTXSID1059943;C9-H6-F3-N-S;HMS1414B02;AKOS000320080;SB14700;AS-53852;SY192455;CS-0051853;FT-0612970;EN300-86534;P17201;SR-01000315992;2-Methyl-5-(trifluoromethyl)-1,3-benzothiazole #;SR-01000315992-1

Chemical Property of 2-Methyl-5-(trifluoromethyl)benzothiazole

Chemical Property:

• Vapor Pressure: 2.62E-05mmHg at 25°C
• Melting Point: 63 °C
• Refractive Index: 1.608
• Boiling Point: 249.4 °C at 760 mmHg
• Flash Point: 104.7 °C
• PSA: 41.13000
• Density: 1.392 g/cm³
• LogP: 3.62350
• XLogP3: 3.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 0
• Exact Mass: 217.01730486
• Heavy Atom Count: 14
• Complexity: 219

Purity/Quality:

98%min ^*data from raw suppliers

2-Methyl-5-(trifluoromethyl)benzothiazole ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=NC2=C(S1)C=CC(=C2)C(F)(F)F

Technology Process of 2-Methyl-5-(trifluoromethyl)benzothiazole

There total 5 articles about 2-Methyl-5-(trifluoromethyl)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:

N-(2-fluoro-5-trifluoromethyl-phenyl)-thioacetamide → 2-methyl-5-(trifluoromethyl)benzo[d]thiazole (398-99-2)

Guidance literature:

With sodium hydride; In toluene; for 0.5h; Heating;

DOI:10.1021/jm0492094

Reference yield:

2-fluoro-5-(trifluoromethyl)aniline (535-52-4) → 2-methyl-5-(trifluoromethyl)benzo[d]thiazole (398-99-2)

Guidance literature:

Multi-step reaction with 3 steps

1: pyridine / 2 h / 120 °C

2: phosphorus pentasulfide / benzene / 3 h / Heating

3: NaH / toluene / 0.5 h / Heating

With pyridine; diphosphorus pentasulfide; sodium hydride; In toluene; benzene;

DOI:10.1021/jm0492094

Reference yield:

N-(2-fluoro-5-(trifluoromethyl)phenyl)acetamide (349-27-9) → 2-methyl-5-(trifluoromethyl)benzo[d]thiazole (398-99-2)

Guidance literature:

Multi-step reaction with 2 steps

1: phosphorus pentasulfide / benzene / 3 h / Heating

2: NaH / toluene / 0.5 h / Heating

With diphosphorus pentasulfide; sodium hydride; In toluene; benzene;

DOI:10.1021/jm0492094

upstream raw materials:

bis(2-nitro-4-trifluoromethylphenyl) disulfide

2-fluoro-5-(trifluoromethyl)aniline

N-(2-fluoro-5-(trifluoromethyl)phenyl)acetamide

Downstream raw materials:

2-amino-4-trifluoromethylthiophenol

Refernces