Ethyl 2,5-diiodobenzoate

Base Information

• Chemical Name: Ethyl 2,5-diiodobenzoate
• CAS No.: 28769-00-8
• Molecular Formula: C₉H₈I₂O₂
• Molecular Weight: 401.97
• Hs Code.: 2916399090
• European Community (EC) Number: 608-244-5
• DSSTox Substance ID: DTXSID40458925
• Wikidata: Q82282491
• Mol file: 28769-00-8.mol

Synonyms:Ethyl 2,5-diiodobenzoate;28769-00-8;DTXSID40458925;AKOS017340747

Chemical Property of Ethyl 2,5-diiodobenzoate

Chemical Property:

• Vapor Pressure: 2.17E-05mmHg at 25°C
• Refractive Index: 1.648
• Boiling Point: 360.7°C at 760 mmHg
• Flash Point: 172°C
• PSA: 26.30000
• Density: 2.138g/cm³
• LogP: 3.07250
• XLogP3: 3.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 401.86137
• Heavy Atom Count: 13
• Complexity: 185

Purity/Quality:

97% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)C1=C(C=CC(=C1)I)I

Technology Process of Ethyl 2,5-diiodobenzoate

There total 3 articles about Ethyl 2,5-diiodobenzoate 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: 98.0%

ethanol (64-17-5) + 2,5-diiodobenzoic acid (14192-12-2) → ethyl 2,5-diiodobenzoate (28769-00-8)

Guidance literature:

With acetyl chloride; In ethanol; Reflux;

DOI:10.1021/acs.joc.0c00542

Reference yield:

2,5-diiodobenzoic acid (14192-12-2) → ethyl 2,5-diiodobenzoate (28769-00-8)

Guidance literature:

Multi-step reaction with 2 steps

1: thionyl chloride / 1 h / Heating

2: 0 - 20 °C

With thionyl chloride;

DOI:10.1002/anie.200462642

Reference yield:

ethanol (64-17-5) + 2,5-diiodobenzoyl chloride (16170-34-6) → ethyl 2,5-diiodobenzoate (28769-00-8)

Guidance literature:

at 0 - 20 ℃;

DOI:10.1002/anie.200462642

upstream raw materials:

ethanol

2,5-diiodobenzoyl chloride

2,5-diiodobenzoic acid