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

Base Information

• Chemical Name: 2-(2-Phenoxyethylsulfanyl)-1,3-benzothiazole
• CAS No.: 5844-71-3
• Molecular Formula: C15H13NOS2
• Molecular Weight: 287.3998
• DSSTox Substance ID: DTXSID00365141
• Wikidata: Q82149567
• Mol file: 5844-71-3.mol

Synonyms:2-(2-phenoxyethylsulfanyl)-1,3-benzothiazole;5844-71-3;2-(2-phenoxyethylsulfanyl)benzothiazole;CBMicro_014055;2-[(2-phenoxyethyl)sulfanyl]-1,3-benzothiazole;DTXSID00365141;SMSF0008432;AKOS000548060;CB07519;BIM-0013801.P001;AG-690/12893500

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

Chemical Property:

• Vapor Pressure: 7.86E-08mmHg at 25°C
• Boiling Point: 449°Cat760mmHg
• Flash Point: 225.3°C
• Density: 1.3g/cm³
• XLogP3: 4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 287.04385639
• Heavy Atom Count: 19
• Complexity: 271

Purity/Quality:

98%Min ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)OCCSC2=NC3=CC=CC=C3S2

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

There total 7 articles about 2-(2-Phenoxyethylsulfanyl)-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:

acetylacetaldehyde dimethyl acetal (5436-21-5) → 3-bromo-4,4-dimethoxybutan-2-one (5844-71-3)

Guidance literature:

With pyridinium perbromide hydrobromide; In methanol;

DOI:10.1246/bcsj.38.1158

Reference yield:

4-methoxy-3-buten-2-one (4652-27-1) → 3-bromo-4,4-dimethoxybutan-2-one (5844-71-3)

Guidance literature:

Multi-step reaction with 2 steps

1: Br₂ / CH₂Cl₂ / Ambient temperature

With bromine; In dichloromethane;

Reference yield:

methanol (67-56-1) + α-bromoacetoacetaldehyde (87005-15-0) → 3-bromo-4,4-dimethoxybutan-2-one (5844-71-3)

Guidance literature:

With hydrogen bromide;

DOI:10.1246/bcsj.38.1158

upstream raw materials:

methanol

α-bromoacetoacetaldehyde

acetylacetaldehyde dimethyl acetal

(E)-4-chloro-3-buten-2-one

Downstream raw materials:

1-(3-isopropyl-2-methyl-3H-imidazol-4-yl)-ethanone