Methyl 3,5-diiodo-4-methoxybenzoate

Base Information

• Chemical Name: Methyl 3,5-diiodo-4-methoxybenzoate
• CAS No.: 4253-10-5
• Molecular Formula: C9H8 I2 O3
• Molecular Weight: 417.97
• Hs Code.: 2918990090
• DSSTox Substance ID: DTXSID10695663
• Nikkaji Number: J2.462.916C
• Wikidata: Q82624917
• Mol file: 4253-10-5.mol

Synonyms:METHYL 3,5-DIIODO-4-METHOXYBENZOATE;4253-10-5;METHYL3,5-DIIODO-4-METHOXYBENZOATE;SCHEMBL14024231;DTXSID10695663;3,5-Diiodo-4-methoxybenzoic acid methyl ester

Chemical Property of Methyl 3,5-diiodo-4-methoxybenzoate

Chemical Property:

• Melting Point: 95 °C
• Boiling Point: 412.4±45.0 °C(Predicted)
• PSA: 35.53000
• Density: 2.138±0.06 g/cm3(Predicted)
• LogP: 2.69100
• XLogP3: 3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 417.85629
• Heavy Atom Count: 14
• Complexity: 198

Purity/Quality:

99% ^*data from raw suppliers

METHYL-3,5-DIIODO-4-METHOXYBENZOATE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=C(C=C(C=C1I)C(=O)OC)I

Technology Process of Methyl 3,5-diiodo-4-methoxybenzoate

There total 8 articles about Methyl 3,5-diiodo-4-methoxybenzoate 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: 96.0%

methanol (67-56-1) + 3,5-Diiodo-4-methoxybenzoic acid (4253-11-6) → methyl 3,5-diiodo-4-methoxybenzoate (4253-10-5)

Guidance literature:

In sulfuric acid; for 48h; Reflux;

DOI:10.1021/jacs.9b00122

Reference yield: 93.0%

3,5-diiodo-4-hydroxybenzoic acid (618-76-8) + methyl iodide (74-88-4) → methyl 3,5-diiodo-4-methoxybenzoate (4253-10-5)

Guidance literature:

3,5-diiodo-4-hydroxybenzoic acid; With potassium carbonate; In N,N-dimethyl-formamide; at 20 ℃; Inert atmosphere;

methyl iodide; In N,N-dimethyl-formamide; at 20 ℃; Inert atmosphere;

DOI:10.1021/ja311729d

Reference yield: 90.0%

methyl 4-hydroxy-3,5-diiodobenzoate (3337-66-4) + methyl iodide (74-88-4) → methyl 3,5-diiodo-4-methoxybenzoate (4253-10-5)

Guidance literature:

With potassium carbonate; In acetone; for 16h; Heating;

DOI:10.1021/ja00155a023

upstream raw materials:

3,5-diiodo-4-hydroxybenzoic acid

dimethyl sulfate

methyl 4-hydroxy-3,5-diiodobenzoate

methyl iodide

Downstream raw materials:

3,5-diiodo-4-methoxybenzohydrazide

3-(5-(3,5-diiodo-4-methoxyphenyl)-1,3,4-oxadiazol-2-yl)benzene-1-sulfonyl fluoride

3-(5-(4-hydroxy-3,5-diiodophenyl)-1,3,4-oxadiazol-2-yl)benzene-1-sulfonyl fluoride

3-iodo-4-methoxy-benzoic acid methyl ester

Refernces

• 1、 Fan, Weidong,Yuan, Shuai,Wang, Wenjing,Feng, Liang,Liu, Xiuping,Zhang, Xiurong,Wang, Xia,Kang, Zixi,Dai, Fangna,Yuan, Daqiang,Sun, Daofeng,Zhou, Hong-Cai. "Optimizing Multivariate Metal-Organic Frameworks for Efficient C2H2/CO2Separation". . p. 8728 - 8737. Retrieved 2020/12/25.
• 2、 Wang, Yutong,Feng, Liang,Fan, Weidong,Wang, Kun-Yu,Wang, Xia,Wang, Xiaokang,Zhang, Kai,Zhang, Xiurong,Dai, Fangna,Sun, Daofeng,Zhou, Hong-Cai. "Topology Exploration in Highly Connected Rare-Earth Metal-Organic Frameworks via Continuous Hindrance Control". . . Retrieved 2019/05/06.