3,5-Bis(3-iodo-4-methoxyphenethyl)isoxazole

Base Information

• Chemical Name: 3,5-Bis(3-iodo-4-methoxyphenethyl)isoxazole
• CAS No.: 88551-74-0
• Molecular Formula: C21H21I2NO3
• Molecular Weight: 589.212
• DSSTox Substance ID: DTXSID30519559
• Wikidata: Q82382836
• Mol file: 88551-74-0.mol

Synonyms:88551-74-0;3,5-bis(3-iodo-4-methoxyphenethyl)isoxazole;DTXSID30519559;3,5-Bis[2-(3-iodo-4-methoxyphenyl)ethyl]-1,2-oxazole

Chemical Property of 3,5-Bis(3-iodo-4-methoxyphenethyl)isoxazole

Chemical Property:

• XLogP3: 6.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 8
• Exact Mass: 588.96109
• Heavy Atom Count: 27
• Complexity: 442

Purity/Quality:

85.0-99.8% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: COC1=C(C=C(C=C1)CCC2=CC(=NO2)CCC3=CC(=C(C=C3)OC)I)I

Technology Process of 3,5-Bis(3-iodo-4-methoxyphenethyl)isoxazole

There total 4 articles about 3,5-Bis(3-iodo-4-methoxyphenethyl)isoxazole 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: 83.0%

3,5-bis(4-methoxyphenylethyl)isoxazole (88537-37-5) → 3,5-bis(3-iodo-4-methoxyphenylethyl)isoxazole (88551-74-0)

Guidance literature:

With iodine; silver trifluoroacetate; In dichloromethane; for 90h;

Reference yield:

4-(4-methoxyphenyl)-2-butanone (104-20-1) → 3,5-bis(3-iodo-4-methoxyphenylethyl)isoxazole (88551-74-0)

Guidance literature:

Multi-step reaction with 3 steps

1: 95 percent / NH₂OH*HCl, aq. NH₃ / ethanol; H₂O / 0.25 h

2: 1.) n-BuLi / 1.) THF, hexane

3: 83 percent / silver trifluoroacetate, I₂ / CH₂Cl₂ / 90 h

With ammonium hydroxide; n-butyllithium; hydroxylamine hydrochloride; iodine; silver trifluoroacetate; In ethanol; dichloromethane; water;

Reference yield:

4-(4-methoxyphenyl)-2-butanone oxime (52271-43-9) → 3,5-bis(3-iodo-4-methoxyphenylethyl)isoxazole (88551-74-0)

Guidance literature:

Multi-step reaction with 2 steps

1: 1.) n-BuLi / 1.) THF, hexane

2: 83 percent / silver trifluoroacetate, I₂ / CH₂Cl₂ / 90 h

With n-butyllithium; iodine; silver trifluoroacetate; In dichloromethane;

upstream raw materials:

3,5-bis(4-methoxyphenylethyl)isoxazole

4-(4-methoxyphenyl)-2-butanone

4-(4-methoxyphenyl)-2-butanone oxime

4-(4-methoxyphenyl)-3-buten-2-one