2-(Ethylthio)benzothiazole

Base Information

• Chemical Name: 2-(Ethylthio)benzothiazole
• CAS No.: 2757-92-8
• Molecular Formula: C9H9 N S2
• Molecular Weight: 195.309
• Hs Code.: 2934999090
• European Community (EC) Number: 220-418-9
• NSC Number: 45348
• UNII: DX7DL9WEA8
• DSSTox Substance ID: DTXSID6062628
• Nikkaji Number: J299.218C
• Wikidata: Q81990154
• Mol file: 2757-92-8.mol

Synonyms:2-(Ethylthio)benzothiazole;2757-92-8;Benzothiazole, 2-(ethylthio)-;Ethylcaptax;Ethyl mercaptobenzthiazole;2-ethylsulfanyl-1,3-benzothiazole;DX7DL9WEA8;2-(Ethylsulfanyl)-1,3-benzothiazole;2-Ethylmercaptobenzothiazole;2-(Ethylthio)benzothiazole, 97%;EINECS 220-418-9;NSC 45348;NSC-45348;C9H9NS2;NSC45348;ethylmercaptobenzothiazole;Enamine_000311;UNII-DX7DL9WEA8;SCHEMBL774785;2-(Ethylthio)benzo[d]thiazole;DTXSID6062628;2-(ethylthio)-1,3-benzothiazole;C9-H9-N-S2;HMS1394O03;AKOS002526621;2-(Ethylsulfanyl)-1,3-benzothiazole #;2-(ETHYLTHIO)BENZOTHIAZOLE [WHO-DD];CS-0299672;Z19653777

Chemical Property of 2-(Ethylthio)benzothiazole

Chemical Property:

• Vapor Pressure: 0.000937mmHg at 25°C
• Melting Point: 26 °C
• Refractive Index: n20/D 1.658(lit.)
• Boiling Point: 313°Cat760mmHg
• PKA: 1.04±0.10(Predicted)
• Flash Point: 143.1°C
• PSA: 66.43000
• Density: 1.26g/cm³
• LogP: 3.40830
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 195.01764164
• Heavy Atom Count: 12
• Complexity: 152

Purity/Quality:

99% ^*data from raw suppliers

2-?(Ethylthio)?benzothiazole ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCSC1=NC2=CC=CC=C2S1
• Uses: 2-?(Ethylthio)?benzothiazole is a cellular dye/stain. Dyes and metabolites.

Technology Process of 2-(Ethylthio)benzothiazole

There total 45 articles about 2-(Ethylthio)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: 100.0%

ethyl iodide (75-03-6) + 2-Mercaptobenzothiazole (149-30-4,118090-09-8) → 2-(ethylthio)benzothiazole (2757-92-8)

Guidance literature:

With triethylamine; In dichloromethane; at 20 ℃; for 6h;

DOI:10.1080/10426501003773480

Reference yield: 95.0%

2-Mercaptobenzothiazole (149-30-4,118090-09-8) → 2-(ethylthio)benzothiazole (2757-92-8)

Guidance literature:

With sodium hydroxide; Amberlite IRA-400 chloride form; In water; acetone;

DOI:10.1080/00304940509354982

Reference yield: 94.0%

ethyl bromide (74-96-4) + 2-Mercaptobenzothiazole (149-30-4,118090-09-8) → 2-(ethylthio)benzothiazole (2757-92-8)

Guidance literature:

With sodium hydroxide; tetrabutylammomium bromide; In water; toluene; at 20 ℃; for 5h;

upstream raw materials:

2-thioxo-3H-1,3-benzothiazole

diethyl sulfate

ethyl bromide

sodium 2-mercaptobenzothiazole

Downstream raw materials:

1-ethyl-2-(3-ethyl-3H-benzothiazol-2-ylidenemethyl)-quinolinium; iodide

(3-ethyl-benzothiazol-2-yl)-(3-ethyl-benzoxazol-2-yl)-methinium ; iodide

2-ethylsulfanyl-3-methyl-benzothiazolium; toluene-4-sulfonate

3-ethyl-2-ethylsulfanyl-benzothiazolium; toluene-4-sulfonate

Refernces

• 1、 Zhang, Teng He,He, Hao Xi,Du, Jun Liang,He, Zhi Jian,Yao, Shun. "Novel 3-methyl-2-alkylthio benzothiazolyl-based ionic liquids: Synthesis, characterization, and antibiotic activity". . . Retrieved 2018/09/26.
• 2、 Quan, Zheng-Jun,Ren, Rong-Guo,Da, Yu-Xia,Zhang, Zhang,Wang, Xi-Cun. "Alkylation of SH-heterocycles with diethyl phosphite using tetrachloroethylene as an efficient solvent". experimental part. p. 653 - 658. Retrieved 2011/12/15.