2-(2,2-Dimethylpropyl)-1,3-benzothiazole

Base Information

• Chemical Name: 2-(2,2-Dimethylpropyl)-1,3-benzothiazole
• CAS No.: 17147-82-9
• Molecular Formula: C₁₂H₁₅NS
• Molecular Weight: 205.324
• DSSTox Substance ID: DTXSID801294729
• Mol file: 17147-82-9.mol

Synonyms:17147-82-9;2-(2,2-Dimethylpropyl)-1,3-benzothiazole;Benzothiazole, 2-(2,2-dimethylpropyl)- (9CI);2-Neopentylbenzo[d]thiazole;SCHEMBL1691702;DTXSID801294729;2-(2,2-Dimethylpropyl)benzothiazole

Chemical Property of 2-(2,2-Dimethylpropyl)-1,3-benzothiazole

Chemical Property:

• Boiling Point: 146 - 147 °C (0.05 mmHg)
• PSA: 41.13000
• LogP: 3.88490
• XLogP3: 4.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 205.09252066
• Heavy Atom Count: 14
• Complexity: 197

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)CC1=NC2=CC=CC=C2S1

Technology Process of 2-(2,2-Dimethylpropyl)-1,3-benzothiazole

There total 5 articles about 2-(2,2-Dimethylpropyl)-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: 80.0%

N-(2-iodophenyl)-3,3-dimethylbutanethioamide (1612228-00-8) → 2-Neopentyl-benzthiazol (17147-82-9)

Guidance literature:

With palladium 10% on activated carbon; In N,N-dimethyl-formamide; at 20 ℃; for 6h; Inert atmosphere;

DOI:10.1021/jo5002752

Reference yield: 80.0%

3,3-dimethylbutanoic acid chloride (7065-46-5) + 2-amino-benzenethiol (137-07-5) → 2-Neopentyl-benzthiazol (17147-82-9)

Guidance literature:

With 1-methyl-pyrrolidin-2-one; at 100 ℃; for 1h;

Reference yield:

3,3-dimethylbutanoic acid chloride (7065-46-5) → 2-Neopentyl-benzthiazol (17147-82-9)

Guidance literature:

Multi-step reaction with 2 steps

1: 78 percent / pyridine / toluene

2: 1.) Zn / 1.) CHCl₃, reflux, 0.5 h, 2.) reflux, 1 h

With pyridine; zinc; In toluene;

upstream raw materials:

zinc 2-aminobenzenethiolate

3,3-dimethylbutanoic acid chloride

2-amino-benzenethiol

3,3-Dimethylbuttersaeureanhydrid