6-Bromobenzo[d]thiazole-2-carbonitrile

Base Information

• Chemical Name: 6-Bromobenzo[d]thiazole-2-carbonitrile
• CAS No.: 741253-03-2
• Molecular Formula: C₈H₃BrN₂S
• Molecular Weight: 239.095
• Hs Code.: 2934200090
• DSSTox Substance ID: DTXSID20423757
• Mol file: 741253-03-2.mol

Synonyms:6-Bromobenzo[d]thiazole-2-carbonitrile;741253-03-2;6-bromo-1,3-benzothiazole-2-carbonitrile;6-BROMO-2-BENZOTHIAZOLECARBONITRILE;2-Benzothiazolecarbonitrile, 6-bromo-;6-Bromobenzothiazole-2-carbonitrile;SCHEMBL730573;DTXSID20423757;LITDULGWAMMAPE-UHFFFAOYSA-N;AS-77866;CS-0187195;FT-0708733

Chemical Property of 6-Bromobenzo[d]thiazole-2-carbonitrile

Chemical Property:

• Vapor Pressure: 3.86E-05mmHg at 25°C
• Boiling Point: 352.4°C at 760 mmHg
• Flash Point: 166.9°C
• PSA: 64.92000
• Density: 1.83g/cm³
• LogP: 2.93048
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 3.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 237.92003
• Heavy Atom Count: 12
• Complexity: 224

Purity/Quality:

99%, ^*data from raw suppliers

6-Bromobenzo[d]thiazole-2-carbonitrile 95+% ^*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(=N2)C#N

Technology Process of 6-Bromobenzo[d]thiazole-2-carbonitrile

There total 3 articles about 6-Bromobenzo[d]thiazole-2-carbonitrile 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: 74.0%

potassium cyanide + 6-bromo-2-chloro-benzothiazole (80945-86-4) → 6-bromobenzo[d]thiazole-2-carbonitrile (741253-03-2)

Guidance literature:

With 1,4-diaza-bicyclo[2.2.2]octane; In water; dimethyl sulfoxide; at 20 ℃; for 12h; Reagent/catalyst; Temperature; Solvent; Inert atmosphere;

DOI:10.1021/acs.orglett.7b02806

Reference yield: 63.0%

(Z)-2,4-dibromo-N-(4-chloro-5H-1,2,3-dithiazol-5-ylidene)aniline → 6-bromobenzo[d]thiazole-2-carbonitrile (741253-03-2)

Guidance literature:

With pyridine; copper(l) iodide; at 115 ℃; for 0.5h; under 760.051 Torr; Microwave irradiation; Inert atmosphere;

DOI:10.1016/j.tet.2014.06.102

Reference yield:

2,4-dibromo-aniline (615-57-6) → 6-bromobenzo[d]thiazole-2-carbonitrile (741253-03-2)

Guidance literature:

Multi-step reaction with 2 steps

1: pyridine / dichloromethane / 20 °C / Inert atmosphere

2: copper(l) iodide; pyridine / 0.5 h / 115 °C / 760.05 Torr / Microwave irradiation; Inert atmosphere

With pyridine; copper(l) iodide; In dichloromethane;

DOI:10.1016/j.tet.2014.06.102

upstream raw materials:

2,4-dibromo-aniline

6-bromo-2-chloro-benzothiazole

Downstream raw materials:

N-(2-cyanobenzo[d]thiazol-6-yl)acetamide

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