Ethyl 4-iodo-3-nitrobenzoate

Base Information

• Chemical Name: Ethyl 4-iodo-3-nitrobenzoate
• CAS No.: 57362-77-3
• Molecular Formula: C9H8INO4
• Molecular Weight: 321.071
• DSSTox Substance ID: DTXSID90458132
• Nikkaji Number: J2.197.700D
• Wikidata: Q82281286
• Mol file: 57362-77-3.mol

Synonyms:Ethyl 4-iodo-3-nitrobenzoate;57362-77-3;Ethyl4-Iodo-3-nitrobenzoate;4-Iodo-3-nitro-benzoic acid ethyl ester;4-iodo-3-nitro benzoic acid ethyl ester;ethyl4-iodo-3nitrobenzoate;ethyl-4-iodo-3-nitrobenzoate;SCHEMBL4190190;DTXSID90458132;KWCKGPNDVFZONO-UHFFFAOYSA-N;AKOS009486452;3-Nitro-4-iodobenzoic acid ethyl ester;CS-0361568;A869699

Chemical Property of Ethyl 4-iodo-3-nitrobenzoate

Chemical Property:

• PSA: 72.12000
• LogP: 2.89930
• Storage Temp.: 2-8°C
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 320.94981
• Heavy Atom Count: 15
• Complexity: 253

Purity/Quality:

98%Min ^*data from raw suppliers

Ethyl 4-iodo-3-nitrobenzoate 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)C1=CC(=C(C=C1)I)[N+](=O)[O-]

Technology Process of Ethyl 4-iodo-3-nitrobenzoate

There total 7 articles about Ethyl 4-iodo-3-nitrobenzoate 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: 90.5%

ethanol (64-17-5) + 4-iodo-3-nitrobenzoic acid (35674-27-2) → ethyl 4-iodo-3-nitrobenzoate (57362-77-3)

Guidance literature:

With sulfuric acid; at 0 ℃; for 6h; Inert atmosphere; Reflux;

Reference yield: 86.0%

4-iodobenzoic acid ethyl ester (51934-41-9) → ethyl 4-iodo-3-nitrobenzoate (57362-77-3)

Guidance literature:

With sulfuric acid; nitric acid; at 20 ℃; for 5h;

DOI:10.1021/jo048132o

Reference yield:

ethyl 4-amino-3-nitrobenzoate (76918-64-4) → ethyl 4-iodo-3-nitrobenzoate (57362-77-3)

Guidance literature:

With toluene-4-sulfonic acid; potassium iodide; sodium nitrite; In water; acetonitrile; at 10 - 20 ℃;

DOI:10.1021/ol100220c

upstream raw materials:

ethanol

4-iodo-3-nitrobenzoic acid

4-iodobenzoic acid ethyl ester

sulfuric acid

Downstream raw materials:

4-ethoxycarbonyl-2-nitrophenylboronic acid

Diethyl 2,2'-dinitrobenzil-4,4'-dicarboxylate

4-iodo-3-nitrobenzaldehyde

5-hydroxymethyl-2-iodonitrobenzene

Refernces

• 1、 -. "RETINOID COMPOUND, PREPARATION METHOD THEREFOR, INTERMEDIATES THEREOF AND APPLICATION THEREOF". Paragraph 0162; 0163. . Retrieved 2019/01/29.
• 2、 Curiel, David,Sanchez, Guzman,Ramirez De Arellano, Carmen,Tarraga, Alberto,Molina, Pedro. "Combined study of anion recognition by a carbazole-based neutral tripodal receptor in a competitive environment". experimental part. p. 1896 - 1904. Retrieved 2012/04/23.