2-n-Butyl-4-[(2-bromoethoxy)-3,5-diiodobenzoyl]benzofuran

Base Information

• Chemical Name: 2-n-Butyl-4-[(2-bromoethoxy)-3,5-diiodobenzoyl]benzofuran
• CAS No.: 96027-84-8
• Molecular Formula: C21H19BrI2O3
• Molecular Weight: 653.08700
• DSSTox Substance ID: DTXSID40541301
• Wikidata: Q82417639
• Mol file: 96027-84-8.mol

Synonyms:96027-84-8;2-n-Butyl-4-[(2-bromoethoxy)-3,5-diiodobenzoyl]benzofuran;[4-(2-bromoethoxy)-3,5-diiodophenyl]-(2-butyl-1-benzofuran-3-yl)methanone;SCHEMBL10670973;DTXSID40541301;AKOS030255202;[4-(2-Bromoethoxy)-3,5-diiodophenyl](2-butyl-1-benzofuran-3-yl)methanone

Chemical Property of 2-n-Butyl-4-[(2-bromoethoxy)-3,5-diiodobenzoyl]benzofuran

Chemical Property:

• Vapor Pressure: 2.14E-16mmHg at 25°C
• Boiling Point: 642.4oC at 760 mmHg
• Flash Point: 342.3oC
• PSA: 39.44000
• Density: 1.876g/cm3
• LogP: 6.98930
• Solubility.: Dichloromethane
• XLogP3: 7.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 8
• Exact Mass: 651.86070
• Heavy Atom Count: 27
• Complexity: 480

Purity/Quality:

99% ^*data from raw suppliers

2-n-Butyl-4-[(2-bromoethoxy)-3,5-diiodobenzoyl]benzofuran ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCC1=C(C2=CC=CC=C2O1)C(=O)C3=CC(=C(C(=C3)I)OCCBr)I
• Uses: A potential amiodarone metabolite that have significant structural similarity to thyroid hormone and its metabolites the iodothyronamines.

Technology Process of 2-n-Butyl-4-[(2-bromoethoxy)-3,5-diiodobenzoyl]benzofuran

There total 2 articles about 2-n-Butyl-4-[(2-bromoethoxy)-3,5-diiodobenzoyl]benzofuran 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: 82.0%

→ [4-(2-bromo-ethoxy)-3,5-diiodo-phenyl]-(2-butyl-benzofuran-3-yl)-methanone (96027-84-8)

Guidance literature:

Reference yield: 61.0%

ethylene dibromide (106-93-4) + 2-n-butyl-3-(3',5'-diiodo-4'-hydroxybenzoyl)benzofuran (1951-26-4) → [4-(2-bromo-ethoxy)-3,5-diiodo-phenyl]-(2-butyl-benzofuran-3-yl)-methanone (96027-84-8)

Guidance literature:

With potassium carbonate; In N,N-dimethyl-formamide; at 60 ℃; for 2h;

DOI:10.1016/j.bmcl.2008.08.013

Reference yield:

[4-(2-bromo-ethoxy)-3,5-diiodo-phenyl]-(2-butyl-benzofuran-3-yl)-methanone (96027-84-8) + dimethyl amine (124-40-3) → (2-butyl-benzofuran-3-yl)-[4-(2-dimethylamino-ethoxy)-3,5-diiodo-phenyl]-methanone

Guidance literature:

With potassium iodide; In acetonitrile; for 24h; Reflux;

upstream raw materials:

ethylene dibromide

2-n-butyl-3-(3',5'-diiodo-4'-hydroxybenzoyl)benzofuran

Downstream raw materials:

[4-(2-azido-ethoxy)-3,5-diiodo-phenyl]-(2-butyl-benzofuran-3-yl)-methanone

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