Ethyl 3-(4-iodophenyl)-3-oxopropanoate

Base Information

• Chemical Name: Ethyl 3-(4-iodophenyl)-3-oxopropanoate
• CAS No.: 63131-30-6
• Molecular Formula: C11H11IO3
• Molecular Weight: 318.111
• Hs Code.: 2918300090
• DSSTox Substance ID: DTXSID70393971
• Nikkaji Number: J3.601.452K
• Wikidata: Q82193076
• Mol file: 63131-30-6.mol

Synonyms:ethyl 3-(4-iodophenyl)-3-oxopropanoate;63131-30-6;ethyl 4-iodobenzoylacetate;Ethyl (4-iodobenzoyl)acetate;ETHYL(4-IODOBENZOYL)ACETATE;C11H11IO3;SCHEMBL788221;DTXSID70393971;DOIUIJYPQHAHLM-UHFFFAOYSA-N;Ethyl (4-iodobenzoyl)acetate, 95%;MFCD03701540;AKOS015998801;Ethyl 3-(4-Iodophenyl)-3-oxopropionate;DS-18183;FT-0730811;J3.601.452K;beta-Oxo-4-iodobenzenepropanoic acid ethyl ester

Chemical Property of Ethyl 3-(4-iodophenyl)-3-oxopropanoate

Chemical Property:

• Vapor Pressure: 4.61E-05mmHg at 25°C
• Refractive Index: n20/D 1.6070(lit.)
• Boiling Point: 349.7°C at 760 mmHg
• PKA: 9.52±0.25(Predicted)
• Flash Point: >230 °F
• PSA: 43.37000
• Density: 1.609 g/mL at 25 °C(lit.)
• LogP: 2.42710
• Storage Temp.: under inert gas (nitrogen or Argon) at 2–8 °C
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 317.97529
• Heavy Atom Count: 15
• Complexity: 232

Purity/Quality:

99%, ^*data from raw suppliers

Ethyl (4-iodobenzoyl)acetate 95% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CCOC(=O)CC(=O)C1=CC=C(C=C1)I
• Uses: Reactant for:? ;Synthesis of trisubstituted pyrroles via rearrangement reactions catalyzed by Ir catalyst1? ;Preparation of biologically active molecules2,3,4 Reactant for:Synthesis of trisubstituted pyrroles via rearrangement reactions catalyzed by Ir catalystPreparation of biologically active molecules

Technology Process of Ethyl 3-(4-iodophenyl)-3-oxopropanoate

There total 5 articles about Ethyl 3-(4-iodophenyl)-3-oxopropanoate 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: 81.0%

ethyl acetate (141-78-6) + 4-iodobenzoic acid chloride (1711-02-0) → 3-(4-iodophenyl)-3-oxopropionic acid ethyl ester (63131-30-6)

Guidance literature:

ethyl acetate; With lithium diisopropyl amide; In tetrahydrofuran; at -78 ℃;

4-iodobenzoic acid chloride; In tetrahydrofuran; at -78 - 20 ℃;

DOI:10.1016/j.ejmech.2016.12.023

Reference yield: 81.0%

4-iodo-N-phenyl-N-tosylbenzamide + ethyl acetate (141-78-6) → 3-(4-iodophenyl)-3-oxopropionic acid ethyl ester (63131-30-6)

Guidance literature:

With lithium hexamethyldisilazane; In tetrahydrofuran; at 25 ℃; for 2h; chemoselective reaction; Inert atmosphere; Green chemistry;

DOI:10.1021/acs.joc.0c02868

Reference yield:

4-Iodoacetophenone (13329-40-3) + Diethyl carbonate (105-58-8,76619-83-5) → 3-(4-iodophenyl)-3-oxopropionic acid ethyl ester (63131-30-6)

Guidance literature:

Diethyl carbonate; With sodium hydride; In toluene; mineral oil; Reflux;

4-Iodoacetophenone; In toluene; mineral oil; Reflux;

DOI:10.1039/c8ob01067f

upstream raw materials:

ethyl acetate

4-iodobenzoic acid chloride

4-Iodoacetophenone

Diethyl carbonate

Downstream raw materials:

C₁₇H₂₄IO₄PS

C₁₅H₂₀IO₄PS

C₁₆H₂₂IO₃PS₂

ethyl 3-(dimethylamino)-2-(4-iodobenzoyl)-acrylate

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