Ethyl 3,5-diiodobenzoate

Base Information

• Chemical Name: Ethyl 3,5-diiodobenzoate
• CAS No.: 388613-52-3
• Molecular Formula: C9H8I2O2
• Molecular Weight: 401.97
• DSSTox Substance ID: DTXSID90478390
• Nikkaji Number: J1.627.091A
• Wikidata: Q82311742
• Mol file: 388613-52-3.mol

Synonyms:Ethyl 3,5-diiodobenzoate;388613-52-3;Ethyl3,5-diiodobenzoate;SCHEMBL10179706;DTXSID90478390;MFCD11617982;AKOS017560805

Chemical Property of Ethyl 3,5-diiodobenzoate

Chemical Property:

• Melting Point: 86-88 °C
• Boiling Point: 387.2±32.0 °C(Predicted)
• PSA: 26.30000
• Density: 2.138±0.06 g/cm3(Predicted)
• 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: 175

Purity/Quality:

99% ^*data from raw suppliers

Ethyl3,5-diiodobenzoate 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of Ethyl 3,5-diiodobenzoate

There total 3 articles about Ethyl 3,5-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:

3,5-diiodobenzoic acid (19094-48-5) → ethyl 3,5-diiodobenzoate (388613-52-3)

Guidance literature:

Multi-step reaction with 2 steps

1: SOCl₂ / 1 h / Heating

2: 1.43 g / 0.25 h / Heating

With thionyl chloride;

DOI:10.1039/b618923g

Reference yield:

ethanol (64-17-5) + 3,5-diiodobenzoyl chloride (42860-25-3) → ethyl 3,5-diiodobenzoate (388613-52-3)

Guidance literature:

at 0 - 20 ℃;

DOI:10.1002/anie.200462642

Reference yield:

p-aminoethylbenzoate (94-09-7) → ethyl 3,5-diiodobenzoate (388613-52-3)

Guidance literature:

p-aminoethylbenzoate; With Iodine monochloride;

With isopentyl nitrite; Further stages.;

DOI:10.1039/b312762a

upstream raw materials:

ethanol

3,5-diiodobenzoyl chloride

p-aminoethylbenzoate

3,5-diiodobenzoic acid

Downstream raw materials:

C₇₁H₅₄O₆Si₂

C₄₅H₂₈Br₂O₆

3,5-bis-(3-ethynyl-phenylethynyl)-benzoic acid ethyl ester

2-[2-(2-methoxy-ethoxy)-ethoxy]-ethyl 3,5-diiodobenzoate

Refernces

• 1、 Surry, David S.,Su, Xianbin,Fox, David J.,Franckevicius, Vilius,Macdonald, Simon J. F.,Spring, David R.. "Synthesis of medium-ring and iodinated biaryl compounds by organocuprate oxidation". . p. 1870 - 1873. Retrieved 2007/10/03.