6-Bromo-2-mercaptobenzothiazole

Base Information

• Chemical Name: 6-Bromo-2-mercaptobenzothiazole
• CAS No.: 51618-30-5
• Molecular Formula: C7H4BrNS2
• Molecular Weight: 246.151
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID80462349
• Nikkaji Number: J2.186.513C
• Wikidata: Q72445987
• Mol file: 51618-30-5.mol

Synonyms:6-Bromo-2-mercaptobenzothiazole;51618-30-5;6-Bromobenzo[d]thiazole-2(3H)-thione;6-bromobenzo[d]thiazole-2-thiol;6-bromo-3H-1,3-benzothiazole-2-thione;6-bromo-2,3-dihydro-1,3-benzothiazole-2-thione;MFCD09880848;2(3H)-Benzothiazolethione, 6-bromo-;SCHEMBL1849649;DTXSID80462349;KNFZKHAWHVYFFI-UHFFFAOYSA-N;AKOS015835943;AKOS016004915;DS-2466;SY108778;6-bromanyl-3H-1,3-benzothiazole-2-thione;CS-0102841;FT-0656582;EN300-388203;F14978;A828687

Chemical Property of 6-Bromo-2-mercaptobenzothiazole

Chemical Property:

• Appearance/Colour: powder
• Vapor Pressure: 2.34E-05mmHg at 25°C
• Melting Point: 260-263 °C
• Refractive Index: 1.827
• Boiling Point: 359.7 °C at 760 mmHg
• PKA: 9.15±0.20(Predicted)
• Flash Point: 171.3 °C
• PSA: 79.93000
• Density: 1.93 g/cm³
• LogP: 3.34750
• Storage Temp.: Keep in dark place,Sealed in dry,Room Temperature
• XLogP3: 3.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 244.89685
• Heavy Atom Count: 11
• Complexity: 185

Purity/Quality:

99% ^*data from raw suppliers

6-Bromobenzo[d]thiazole-2(3h)-thione ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC2=C(C=C1Br)SC(=S)N2

Technology Process of 6-Bromo-2-mercaptobenzothiazole

There total 14 articles about 6-Bromo-2-mercaptobenzothiazole 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%

→ 6-bromo-2-mercaptobenzothiazole (51618-30-5)

Guidance literature:

Reference yield: 99.0%

4-bromo-2-fluoroaniline (367-24-8) + potassium ethyl xanthogenate (140-89-6) → 6-bromo-2-mercaptobenzothiazole (51618-30-5)

Guidance literature:

In N,N-dimethyl-formamide; at 120 ℃; for 0.166667h; microwave irradiation;

DOI:10.1080/00397910601038665

Reference yield: 98.0%

ethylxanthogenate (28563-38-4) + 4-bromo-2-fluoroaniline (367-24-8) → 6-bromo-2-mercaptobenzothiazole (51618-30-5)

Guidance literature:

In N,N-dimethyl-formamide; at 90 ℃; for 3h;

DOI:10.1002/jhet.5570420440

upstream raw materials:

6-bromo-2-chloro-benzothiazole

4-bromo-2-iodoaniline

[(p-methylphenyl)sulfonylmethyl]isonitrile

4-bromo-2-fluoroaniline

Downstream raw materials:

6-bromo-2-(methylsulfanyl)benzothiazole

Refernces

• 1、 Wimmer, Laurin,Parmentier, Michael,Riss, Bernard,Kapferer, Tobias,Ye, Chao,Li, Lei,Kim, Hongyong,Li, Jialiang. "Water-Promoted Chlorination of 2-Mercaptobenzothiazoles". . p. 2027 - 2032. Retrieved 2018/04/16.
• 2、 Lou, Chunqing,Zhu, Ning,Fan, Ronghua,Hong, Hailong,Han, Limin,Zhang, Jianbin,Suo, Quanling. "Highly efficient synthesis of 2-mercaptobenzothiazole derivatives in water: Metal sulfide-disulfide dynamic interchange reaction". . p. 1102 - 1108. Retrieved 2017/08/15.