2-Butyl-1,3-benzothiazole

Base Information

• Chemical Name: 2-Butyl-1,3-benzothiazole
• CAS No.: 54798-95-7
• Molecular Formula: C11H13NS
• Molecular Weight: 191.297
• Hs Code.: 2934100090
• DSSTox Substance ID: DTXSID20905245
• Nikkaji Number: J103.905I
• Wikidata: Q82873659
• Metabolomics Workbench ID: 48777
• Mol file: 54798-95-7.mol

Synonyms:2-Butyl-1,3-benzothiazole;54798-95-7;2-Butylbenzo[d]thiazole;2-Butylbenzothiazole;Benzothiazole, 2-butyl-;Benzothiazole,2-butyl-;Butyl-benzothiazole;2-Butyl-benzthiazol;2-Butyl-1,3-benzothiazole #;SCHEMBL2034241;DTXSID20905245;CHEBI:179059;Benzothiazole,2-butyl-(6ci,9ci);MFCD00972072;AS-8474;CS-0331803;100182-85-2

Chemical Property of 2-Butyl-1,3-benzothiazole

Chemical Property:

• Boiling Point: 105 °C (3 mmHg)
• PSA: 41.13000
• LogP: 3.63890
• XLogP3: 4.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 191.07687059
• Heavy Atom Count: 13
• Complexity: 160

Purity/Quality:

99% ^*data from raw suppliers

2-Butyl-1,3-benzothiazole ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCC1=NC2=CC=CC=C2S1

Technology Process of 2-Butyl-1,3-benzothiazole

There total 13 articles about 2-Butyl-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: 83.0%

2-benzothiazol-2-ylthio-1,1-diphenylethanol (112177-87-4) → 2-butyl-benzothiazole (54798-95-7) + 2-mercapto-1,1-diphenylethanol (58898-04-7)

Guidance literature:

With n-butyllithium; In tetrahydrofuran; at -78 ℃; for 1h;

Reference yield: 80.0%

n-butyllithium (109-72-8,29786-93-4) + 2-(phenethylthio)benzo[d]thiazole (93366-73-5) → 2-butyl-benzothiazole (54798-95-7) + 2-mercaptophenylethane (4410-99-5) + 1-(1-butylthio)-2-phenylethane (14679-16-4)

Guidance literature:

In tetrahydrofuran; at -78 ℃; for 1h;

Reference yield: 72.0%

n-butyllithium (109-72-8,29786-93-4) + 2-(benzothiazol-2-ylthio)-3-(trimethylsilyl)pyridine (110307-02-3) → 1,3-Benzothiazole (95-16-9) + 2-butyl-benzothiazole (54798-95-7) + 2-(butylthio)-3-(trimethylsilyl)pyridine (110307-06-7)

Guidance literature:

In tetrahydrofuran; at -78 ℃; for 1h;

upstream raw materials:

2-heptylthiobenzothiazole

n-butyllithium

2-benzothiazol-2-ylthio-1,1-diphenylethanol

2-benzothiazol-2-ylthio-1-(p-tolyl)ethanol

Refernces

• 1、 Katritzky, Alan R.,Aurrecoechea, Jose M.,Miguel, Luis M. Vazquez de. "ORTHO-LITHIATION OF 2-(BENZOTHIAZOL-2-YLTHIO)PYRIDINE. PREPARATION OF 2,3-DISUBSTITUTED PYRIDINES". . p. 427 - 436. Retrieved 2007/10/02.
• 2、 Khesin, V. G.,Al'perovich, M. A.,Abramenko, P. I.. "INVESTIGATION OF THE PATHWAYS OF THERMAL FRAGMENTATION OF THIACARBOCYANINE DYES". . p. 1187 - 1192. Retrieved 2007/10/02.