5-Chloro-3-(3,4-dimethoxyphenyl)-1,2-oxazole

Base Information

• Chemical Name: 5-Chloro-3-(3,4-dimethoxyphenyl)-1,2-oxazole
• CAS No.: 160414-05-1
• Molecular Formula: C₁₁H₁₀ClNO₃
• Molecular Weight: 239.658
• DSSTox Substance ID: DTXSID20701628
• Wikidata: Q82633373
• Mol file: 160414-05-1.mol

Synonyms:5-chloro-3-(3,4-dimethoxyphenyl)-1,2-oxazole;160414-05-1;DTXSID20701628;AKOS017553503

Chemical Property of 5-Chloro-3-(3,4-dimethoxyphenyl)-1,2-oxazole

Chemical Property:

• Boiling Point: 363.3±42.0 °C(Predicted)
• PKA: -4.70±0.50(Predicted)
• Density: 1.256±0.06 g/cm3(Predicted)
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 239.0349209
• Heavy Atom Count: 16
• Complexity: 229

Purity/Quality:

5-CHLORO-3-(3,4-DIMETHOXYPHENYL)ISOXAZOLE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: COC1=C(C=C(C=C1)C2=NOC(=C2)Cl)OC

Technology Process of 5-Chloro-3-(3,4-dimethoxyphenyl)-1,2-oxazole

There total 2 articles about 5-Chloro-3-(3,4-dimethoxyphenyl)-1,2-oxazole 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: 68.0%

3-(3,4-dimethoxyphenyl)-2-isoxazolin-5-one (24031-71-8) → 5-chloro-3-(3,4-dimethoxyphenyl)isoxazole (160414-05-1)

Guidance literature:

With triethylamine; trichlorophosphate;

DOI:10.1021/acs.joc.9b03367

Reference yield:

ethyl 3,4-dimethoxybenzoylacetate (4687-37-0) → 5-chloro-3-(3,4-dimethoxyphenyl)isoxazole (160414-05-1)

Guidance literature:

Multi-step reaction with 2 steps

1: NH₂OH*HCl / ethanol

2: POCl₃

With hydroxylamine hydrochloride; trichlorophosphate; In ethanol;

DOI:10.1016/S0960-894X(01)00745-4

Reference yield:

5-chloro-3-(3,4-dimethoxyphenyl)isoxazole (160414-05-1) → C11H10ClNO3

Guidance literature:

With iron(II) chloride; In acetonitrile; at 20 ℃; Inert atmosphere;

DOI:10.1039/c9ra09345a

upstream raw materials:

3-(3,4-dimethoxyphenyl)-2-isoxazolin-5-one

ethyl 3,4-dimethoxybenzoylacetate