Butylcaptax

Base Information

• Chemical Name: Butylcaptax
• CAS No.: 2314-17-2
• Molecular Formula: C11H13 N S2
• Molecular Weight: 223.363
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID60177707
• Nikkaji Number: J65.922C
• Wikidata: Q83048025
• Mol file: 2314-17-2.mol

Synonyms:butylcaptax

Chemical Property of Butylcaptax

Chemical Property:

• Vapor Pressure: 0.00017mmHg at 25°C
• Refractive Index: 1.5500 (estimate)
• Boiling Point: 340.4°Cat760mmHg
• PKA: 0.62±0.10(Predicted)
• Flash Point: 159.6°C
• PSA: 66.43000
• Density: 1.19g/cm³
• LogP: 4.18850
• XLogP3: 3.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 223.04894177
• Heavy Atom Count: 14
• Complexity: 175

Purity/Quality:

99% ^*data from raw suppliers

BENZOTHIAZOLE, 2-(BUTYLTHIO)- 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCSC1=NC2=CC=CC=C2S1

Technology Process of Butylcaptax

There total 16 articles about Butylcaptax 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: 95.0%

1-bromo-butane (109-65-9) + 2-Mercaptobenzothiazole (149-30-4,118090-09-8) → 2-(but-1-ylthio)benzo[d]thiazole (2314-17-2)

Guidance literature:

With N-benzyl-trimethylammonium hydroxide; at 20 ℃; Neat (no solvent);

DOI:10.1080/00397910802654740

Reference yield: 93.0%

1,3-Benzothiazole (95-16-9) + n-butanethiol (109-79-5) → 2-(but-1-ylthio)benzo[d]thiazole (2314-17-2)

Guidance literature:

With [2,2]bipyridinyl; copper(l) iodide; oxygen; sodium carbonate; In N,N-dimethyl-formamide; at 140 ℃; for 24h;

DOI:10.1021/jo2017444

Reference yield: 92.0%

1,3-Benzothiazole (95-16-9) + dibutyl disulfide (629-45-8) → 2-(but-1-ylthio)benzo[d]thiazole (2314-17-2)

Guidance literature:

1,3-Benzothiazole; With potassium diisopropylamide complexed with N,N,N',N'-tetramethylethylenediamine; In tetrahydrofuran; hexane; at -78 ℃; for 5E-05h; Flow reactor;

dibutyl disulfide; In tetrahydrofuran; hexane; for 0.166667h; Cooling;

DOI:10.1002/anie.202003392

upstream raw materials:

1-bromo-butane

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

2-Mercaptobenzothiazole

tri-n-butyl phosphite

Downstream raw materials:

3-Butyl-benzothiazolin-2-thion

2-cyclohexyl-benzothiazole

Refernces

• 1、 Du, Xiao,Hu, Yuntao,Wang, Rui,Wei, Yingsu,Xu, Hongyan,Zhang, Ying,Zhao, Huaiqing. "Ag-Cu copromoted direct C2-H bond thiolation of azoles with Bunte salts as sulfur sources". supporting information. p. 5899 - 5904. Retrieved 2021/07/12.
• 2、 Harenberg, Johannes H.,Knochel, Paul,Weidmann, Niels. "Preparation of Functionalized Aryl, Heteroaryl, and Benzylic Potassium Organometallics Using Potassium Diisopropylamide in Continuous Flow". supporting information. p. 12321 - 12325. Retrieved 2020/05/04.