2-(1,3-Benzothiazol-2-yl)-1-phenylethan-1-one

Base Information

• Chemical Name: 2-(1,3-Benzothiazol-2-yl)-1-phenylethan-1-one
• CAS No.: 56071-71-7
• Molecular Formula: C15H11NOS
• Molecular Weight: 253.324
• Hs Code.: 2934200090
• DSSTox Substance ID: DTXSID30368660
• Nikkaji Number: J452.260E
• Wikidata: Q82155376
• Mol file: 56071-71-7.mol

Synonyms:56071-71-7;2-(1,3-Benzothiazol-2-yl)-1-phenylethan-1-one;2-Benzothiazol-2-yl-1-phenyl-ethanone;2-(1,3-benzothiazol-2-yl)-1-phenylethanone;2-(Benzo[d]thiazol-2-yl)-1-phenylethanone;2-phenacylbenzothiazole;Enamine_005406;DTXSID30368660;HMS1409F16;alpha-(2-Benzothiazolyl)acetophenone;AKOS000121676;CCG-347944;2-benzo[d]thiazol-2-yl-1-phenylethanone;CS-0218476;EN300-01101;SR-01000044095;SR-01000044095-1;F8880-5195

Chemical Property of 2-(1,3-Benzothiazol-2-yl)-1-phenylethan-1-one

Chemical Property:

• Vapor Pressure: 3.04E-07mmHg at 25°C
• Boiling Point: 419.4°C at 760 mmHg
• Flash Point: 207.5°C
• PSA: 58.20000
• Density: 1.276g/cm³
• LogP: 3.72170
• XLogP3: 3.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 253.05613515
• Heavy Atom Count: 18
• Complexity: 301

Purity/Quality:

99% ^*data from raw suppliers

2-(1,3-Benzothiazol-2-yl)-1-phenylethan-1-one 95%+ ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)C(=O)CC2=NC3=CC=CC=C3S2

Technology Process of 2-(1,3-Benzothiazol-2-yl)-1-phenylethan-1-one

There total 7 articles about 2-(1,3-Benzothiazol-2-yl)-1-phenylethan-1-one 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: 69.0%

benzoic acid methyl ester (93-58-3,5705-52-2,80226-58-0) + 2-Methylbenzothiazole (120-75-2) → 2-Benzothiazol-2-yl-1-phenyl-ethanone (56071-71-7)

Guidance literature:

2-Methylbenzothiazole; With sodium hydride; In tetrahydrofuran; mineral oil; at 20 ℃; for 2h;

benzoic acid methyl ester; In tetrahydrofuran; mineral oil; Reflux;

DOI:10.1016/j.dyepig.2019.04.026

Reference yield: 63.0%

ethyl 3-oxo-3-phenylpropionate (94-02-0) + 2-amino-benzenethiol (137-07-5) → 2-Benzothiazol-2-yl-1-phenyl-ethanone (56071-71-7)

Guidance literature:

In toluene; Reflux; Inert atmosphere;

DOI:10.1016/j.tet.2021.132562

Reference yield: 51.0%

benzoic acid methyl ester (93-58-3,5705-52-2,80226-58-0) + (2-Benzothiazolyl)methyllithium (125414-91-7) → 2-Benzothiazol-2-yl-1-phenyl-ethanone (56071-71-7)

Guidance literature:

In diethyl ether; 1) -78 deg C, 1 h, 2) to 0 deg C;

upstream raw materials:

benzoic acid methyl ester

(2-Benzothiazolyl)methyllithium

2-Methylbenzothiazole

benzoic acid ethyl ester

Downstream raw materials:

2-benzothiazol-2-yl-1,3-diphenyl-propenone

2,4-bis-benzothiazol-2-yl-1,3,5-triphenyl-pentane-1,5-dione

2-(3-ethyl-3H-benzothiazol-2-ylidene)-1-phenyl-ethanone

2-phenacylbenzothiazole N-methyl enaminone