2-(2-Benzothiazolylthio)ethanol

Base Information

• Chemical Name: 2-(2-Benzothiazolylthio)ethanol
• CAS No.: 4665-63-8
• Molecular Formula: C9H9NOS2
• Molecular Weight: 211.309
• Hs Code.: 2934999090
• European Community (EC) Number: 625-976-0
• DSSTox Substance ID: DTXSID00196896
• Nikkaji Number: J41.951F
• Wikidata: Q72439976
• Mol file: 4665-63-8.mol

Synonyms:2-(2-hydroxyethylmercapto)benzothiazole

Chemical Property of 2-(2-Benzothiazolylthio)ethanol

Chemical Property:

• Vapor Pressure: 2.12E-06mmHg at 25°C
• Melting Point: 50-55 °C
• Refractive Index: 1.707
• Boiling Point: 378.4 °C at 760 mmHg
• PKA: 14.20±0.10(Predicted)
• Flash Point: 182.7 °C
• PSA: 86.66000
• Density: 1.39 g/cm³
• LogP: 2.38070
• XLogP3: 1.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 211.01255626
• Heavy Atom Count: 13
• Complexity: 168

Purity/Quality:

98%,99%, ^*data from raw suppliers

2-(Benzo[d]thiazol-2-ylthio)ethanol ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 20/21/22-36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

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

Technology Process of 2-(2-Benzothiazolylthio)ethanol

There total 7 articles about 2-(2-Benzothiazolylthio)ethanol 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:

Iodoethanol (624-76-0) + 2-Mercaptobenzothiazole (149-30-4,118090-09-8) → 2-(2-benzothiazolylthio)ethanol (4665-63-8)

Guidance literature:

2-Mercaptobenzothiazole; With potassium carbonate; In methanol; at 30 ℃; for 0.25h;

Iodoethanol; In methanol; at 30 ℃; for 20.25h; Heating / reflux;

Reference yield:

ethylene glycol (107-21-1) + 2-Mercaptobenzothiazole (149-30-4,118090-09-8) → 2-(2-benzothiazolylthio)ethanol (4665-63-8)

Guidance literature:

With di-isopropyl azodicarboxylate; triphenylphosphine; In tetrahydrofuran; at 0 - 20 ℃; for 4h; Inert atmosphere;

DOI:10.1002/asia.201201168

Reference yield:

2-thioxo-3H-1,3-benzothiazole (149-30-4,81605-65-4) → 2-(2-benzothiazolylthio)ethanol (4665-63-8)

Guidance literature:

With oxirane; 1,4-dioxane; at 95 - 105 ℃;

upstream raw materials:

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

sodium 2-mercaptobenzothiazole

2-chloro-ethanol

potassium 2-mercaptobenzothiazolate

Downstream raw materials:

4-(2-(2-benzothiazolylthio)ethoxy)phthalonitrile

2(3H)-Benzothiazolone

1,4-Dithiane

Refernces

• 1、 Lin, Guang,Chang, Le,Liu, Yongxiang,Xiang, Zheng,Chen, Jiahua,Yang, Zhen. "Enantioselective total syntheses of (+)-gallocatechin, (-)- epigallocatechin, and 8-C-ascorbyl-(-)-epigallocatechin". supporting information. p. 700 - 704. Retrieved 2013/05/09.