2-[3-(Trifluoromethyl)phenyl]-1,3-benzothiazole

Base Information

• Chemical Name: 2-[3-(Trifluoromethyl)phenyl]-1,3-benzothiazole
• CAS No.: 133389-19-2
• Molecular Formula: C14H8F3NS
• Molecular Weight: 279.285
• DSSTox Substance ID: DTXSID60396375
• Nikkaji Number: J1.387.440I
• Wikidata: Q82197053
• Mol file: 133389-19-2.mol

Synonyms:2-[3-(trifluoromethyl)phenyl]-1,3-benzothiazole;133389-19-2;2-(3-TRIFLUOROMETHYL-PHENYL)-BENZOTHIAZOLE;2-(3-TRIFLUOROMETHYL-PHENYL)-BENZO[D]THIAZOLE;DTXSID60396375;XOFPJZNMVMPDMH-UHFFFAOYSA-N;ARK103205;AKOS005107338;MS-1607;2-(3-trifluoromethylphenyl)benzo[d]thiazole;2-[3-(Trifluoromethyl)phenyl]benzothiazole;2-(3-(Trifluoromethyl)phenyl)benzo[d]thiazole

Chemical Property of 2-[3-(Trifluoromethyl)phenyl]-1,3-benzothiazole

Chemical Property:

• PSA: 41.13000
• LogP: 4.98210
• XLogP3: 5.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 279.03295492
• Heavy Atom Count: 19
• Complexity: 320

Purity/Quality:

99% ^*data from raw suppliers

2-[3-(TRIFLUOROMETHYL)PHENYL]-1,3-BENZOTHIAZOLE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C2C(=C1)N=C(S2)C3=CC(=CC=C3)C(F)(F)F

Technology Process of 2-[3-(Trifluoromethyl)phenyl]-1,3-benzothiazole

There total 15 articles about 2-[3-(Trifluoromethyl)phenyl]-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: 96.0%

3-trifluoromethylbenzonitrile (368-77-4) + 2-amino-benzenethiol (137-07-5) → 2-(3-(trifluoromethyl)phenyl)benzo[d]thiazole (133389-19-2)

Guidance literature:

With ortho-methylbenzoic acid; at 120 ℃; for 14h;

Reference yield: 96.0%

N-(2-bromophenyl)-3-trifluoromethylbenzothioamide → 2-(3-(trifluoromethyl)phenyl)benzo[d]thiazole (133389-19-2)

Guidance literature:

With copper(l) iodide; 4-phenyl-1-(3-O-benzyl-6-deoxy-1,2-O-isopropylidene-α-D-glucofuranos-6-yl)-1H-1,2,3-triazole; potassium carbonate; In N,N-dimethyl-formamide; at 120 ℃; for 10h; Inert atmosphere; Sealed tube;

DOI:10.1021/acscombsci.9b00004

Reference yield: 94.0%

3-Trifluoromethylbenzaldehyde (454-89-7) + 2-amino-benzenethiol (137-07-5) → 2-(3-(trifluoromethyl)phenyl)benzo[d]thiazole (133389-19-2)

Guidance literature:

With tris(2,2'-bipyridyl)ruthenium dichloride; oxygen; In acetonitrile; at 20 ℃; Irradiation;

DOI:10.1002/adsc.201300376

upstream raw materials:

3-(Trifluoromethyl)benzoyl chloride

2-amino-benzenethiol

3-trifluoromethylbenzonitrile

1,3-Benzothiazole

Refernces

• 1、 He, Haiping,Duan, Dehao,Li, Hong,Wei, Yifei,Nie, Liang,Tang, Bo,Wang, Hanyu,Han, Xiaowei,Huang, Panpan,Peng, Xiangjun. "Graphene oxide-catalyzed synthesis of benzothiazoles with amines and elemental sulfur via oxidative coupling strategy of amines to imines". . . Retrieved 2022/01/13.
• 2、 Hwang, Ho Seong,Lee, Sumin,Han, Sung Su,Moon, Yu Kyung,You, Youngmin,Cho, Eun Jin. "Benzothiazole Synthesis: Mechanistic Investigation of an in Situ-Generated Photosensitizing Disulfide". . p. 11835 - 11843. Retrieved 2020/10/23.