2-Butylsulfanyl-6-nitro-1,3-benzothiazole

Base Information

• Chemical Name: 2-Butylsulfanyl-6-nitro-1,3-benzothiazole
• CAS No.: 66904-34-5
• Molecular Formula: C11H12N2O2S2
• Molecular Weight: 268.3552
• NSC Number: 202694
• DSSTox Substance ID: DTXSID30308203
• Wikidata: Q82055949

Synonyms:66904-34-5;2-butylsulfanyl-6-nitro-1,3-benzothiazole;NSC202694;Benzothiazole, 2-(butylthio)-6-nitro-;n-Butyl-6-nitrobenzothiazolyl-2-sulfide;DTXSID30308203;NSC-202694

Chemical Property of 2-Butylsulfanyl-6-nitro-1,3-benzothiazole

Chemical Property:

• Vapor Pressure: 7.44E-07mmHg at 25°C
• Boiling Point: 419.4°C at 760 mmHg
• Flash Point: 207.4°C
• Density: 1.35g/cm³
• XLogP3: 4.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 268.03401998
• Heavy Atom Count: 17
• Complexity: 273

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCSC1=NC2=C(S1)C=C(C=C2)[N+](=O)[O-]

Technology Process of 2-Butylsulfanyl-6-nitro-1,3-benzothiazole

There total 3 articles about 2-Butylsulfanyl-6-nitro-1,3-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: 70.0%

n-butanethiol (109-79-5) + 6-nitrobenzo[d]thiazole (2942-06-5) → 2-butylsulfanyl-6-nitrobenzothiazole (66904-34-5)

Guidance literature:

With copper diacetate; silver trifluoroacetate; In N,N-dimethyl-formamide; at 120 ℃; for 12h; Inert atmosphere;

DOI:10.1021/jo202624s

Reference yield:

2-chloro-6-nitrobenzothiazole (2407-11-6) → 2-butylsulfanyl-6-nitrobenzothiazole (66904-34-5)

Guidance literature:

With acetone;

Reference yield:

→ 2-butylsulfanyl-6-nitrobenzothiazole (66904-34-5)

Guidance literature:

/BRN= 214252/;

DOI:10.1021/ja01196a024

upstream raw materials:

2-chloro-6-nitrobenzothiazole

n-butanethiol

6-nitrobenzo[d]thiazole

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