2-(2-Bromoethyl)-1,3-dioxane

Base Information

• Chemical Name: 2-(2-Bromoethyl)-1,3-dioxane
• CAS No.: 33884-43-4
• Molecular Formula: C6H11BrO2
• Molecular Weight: 195.056
• Hs Code.: 29349990
• Mol file: 33884-43-4.mol

Synonyms:m-Dioxane,2-(2-bromoethyl)- (8CI);2-(1,3-Dioxan-2-yl)ethyl bromide;2-(b-Bromoethyl)-1,3-dioxane;3,3-(Trimethylenedioxy)propyl bromide;

Chemical Property of 2-(2-Bromoethyl)-1,3-dioxane

Chemical Property:

• Appearance/Colour: Colorless transparent liquid
• Vapor Pressure: 0.224mmHg at 25°C
• Melting Point: 157-161 °C
• Refractive Index: n20/D 1.481(lit.)
• Boiling Point: 221.1 °C at 760 mmHg
• Flash Point: 96.7 °C
• PSA: 18.46000
• Density: 1.4 g/cm³
• LogP: 1.53440
• Storage Temp.: 2-8°C
• Solubility.: ethanol: soluble50 (μg/mL)
• Water Solubility.: It is not soluble in water but soluble in organic solvent such as ethanol.
• XLogP3: 1.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 193.99424
• Heavy Atom Count: 9
• Complexity: 81.1

Purity/Quality:

99% ^*data from raw suppliers

2-(2-Bromoethyl)-1,3-dioxane ^*data from reagent suppliers

Safty Information:

• Pictogram(s): R36/37/38:
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-24/25

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC(C1OCCCO1)Br
• Uses: 2-(2-Bromoethyl)-1,3-dioxane was used in the synthesis of ketone adducts 2-[3-oxo-4(S)-(triphenylmethyl) amino-6-methylheptyl]-1,3-dioxane and 2-[3-oxo-4(S)-(triphenylmethyl)amino-6-methylheptyl]-1,3-dioxolane.

Technology Process of 2-(2-Bromoethyl)-1,3-dioxane

There total 4 articles about 2-(2-Bromoethyl)-1,3-dioxane 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%

acrolein (107-02-8,25068-14-8) + trimethyleneglycol (504-63-2) → 2-(2-Bromoethyl)-1,3-dioxane (33884-43-4)

Guidance literature:

With hydrogen bromide; In 1,4-dioxane; at 5 - 20 ℃; for 0.5h;

DOI:10.1016/j.tetlet.2017.02.020

Reference yield: 83.0%

→ 2-(2-Bromoethyl)-1,3-dioxane (33884-43-4)

Guidance literature:

With hydrogen bromide; In 1,4-dioxane; at 20 ℃; for 0.9h;

In 1,4-dioxane; at 5 - 20 ℃; for 1.5h;

Reference yield:

3-bromopropanal (65032-54-4) + trimethyleneglycol (504-63-2) → 2-(2-Bromoethyl)-1,3-dioxane (33884-43-4)

Guidance literature:

With toluene-4-sulfonic acid; In dichloromethane; Yield given; Ambient temperature;

upstream raw materials:

2-(2-iodoethyl)-1,3-dioxane

ethylene dibromide

acrolein

trimethyleneglycol

Downstream raw materials:

1-(3,5-Dibromphenyl)-3-(1,3-dioxan-2-yl)-1-propanon

5-(1',3'-dioxan-2'-yl)-1-(phenylthio)pentan-3-one

5-(3,3-Bis-benzenesulfonyl-propyl)-[1,3]dioxane

2,2-dimethyl-5-<2-(1,3-dioxa-2-cyclohexyl)ethyl>cyclohexan-1-one

Refernces

Second-generation process research towards eletriptan: A fischer indole approach

10.1021/op100251q

The study presents the development of a second-generation synthetic process for eletriptan, a drug used to treat migraines, employing a Fischer indole cyclization approach. The new process aims to overcome the limitations of the existing manufacturing route, which includes the use of expensive and harmful starting materials, and generates significant waste. The research details the synthesis of key intermediates, such as aldehyde 8 and hydrazine 10, and explores various methods to improve yield and scalability. The study also discusses the successful application of the Fischer indole reaction to synthesize eletriptan and the optimization of the process using L-ascorbic acid for the reduction of diazonium salts to aryl hydrazines, resulting in a more cost-effective, efficient, and environmentally friendly synthesis route. The final objective was achieved by synthesizing the single enantiomer of eletriptan (R)-7 through classical resolution techniques, offering a potentially more sustainable and scalable method for its production.

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