Benzothiazolium, 3-(2-hydroxyethyl)-2-methyl-, bromide

Base Information

• Chemical Name: Benzothiazolium, 3-(2-hydroxyethyl)-2-methyl-, bromide
• CAS No.: 63123-34-2
• Molecular Formula: C10H12BrNOS
• Molecular Weight: 274.181
• European Community (EC) Number: 263-878-6
• DSSTox Substance ID: DTXSID50886174

Synonyms:Benzothiazolium, 3-(2-hydroxyethyl)-2-methyl-, bromide;3-(2-Hydroxyethyl)-2-methylbenzothiazolium bromide;63123-34-2;Benzothiazolium, 3-(2-hydroxyethyl)-2-methyl-, bromide (1:1);SCHEMBL3288555;DTXSID50886174;EINECS 263-878-6;3-(2-Hydroxy)ethyl-2-methylbenzothiazolium Bromide;3-(beta-Hydroxyethyl)-2-methylbenzothiazolium bromide

Chemical Property of Benzothiazolium, 3-(2-hydroxyethyl)-2-methyl-, bromide

Chemical Property:

• PSA: 52.35000
• LogP: -1.50650
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 272.98230
• Heavy Atom Count: 14
• Complexity: 176

Purity/Quality:

98%Min ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=[N+](C2=CC=CC=C2S1)CCO.[Br-]

Technology Process of Benzothiazolium, 3-(2-hydroxyethyl)-2-methyl-, bromide

There total 2 articles about Benzothiazolium, 3-(2-hydroxyethyl)-2-methyl-, bromide 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: 91.0%

2-Methylbenzothiazole (120-75-2) + 2-bromoethanol (540-51-2) → 3-(2-hydroxyethyl)-2-methylbenzothiazolium bromide (63123-34-2)

Guidance literature:

In 2-methoxy-ethanol; for 2h; Reflux;

DOI:10.1007/s10895-015-1700-4

Reference yield:

2-Methylbenzothiazole (120-75-2) + 1-bromoethanol (141072-57-3) → 3-(2-hydroxyethyl)-2-methylbenzothiazolium bromide (63123-34-2)

Guidance literature:

In methanol; ethyl acetate;

Reference yield: 58.0%

acetic anhydride (108-24-7) + N,N'-diphenylformamidine (864131-95-3) + 3-(2-hydroxyethyl)-2-methylbenzothiazolium bromide (63123-34-2) → Br(1-)*C21H21N2O3S(1+)

Guidance literature:

at 90 ℃; for 4h;

upstream raw materials:

2-Methylbenzothiazole

1-bromoethanol

2-bromoethanol

Downstream raw materials:

1,5-bis-[3-(2-hydroxy-ethyl)-benzothiazol-2-yl]-pentamethinium ; bromide

Br^(1-)*C₁₇H₁₇N₂OS⁽¹⁺⁾

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