3,6-Bis(4-methylphenyl)-1,4,2,5-dioxadiazine

Base Information

• Chemical Name: 3,6-Bis(4-methylphenyl)-1,4,2,5-dioxadiazine
• CAS No.: 54697-02-8
• Molecular Formula: C16H14N2O2
• Molecular Weight: 266.299
• DSSTox Substance ID: DTXSID60533142
• Wikidata: Q82406258
• Mol file: 54697-02-8.mol

Synonyms:3,6-Bis(4-methylphenyl)-1,4,2,5-dioxadiazine;54697-02-8;DTXSID60533142

Chemical Property of 3,6-Bis(4-methylphenyl)-1,4,2,5-dioxadiazine

Chemical Property:

• XLogP3: 4.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 266.105527694
• Heavy Atom Count: 20
• Complexity: 351

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC=C(C=C1)C2=NOC(=NO2)C3=CC=C(C=C3)C

Technology Process of 3,6-Bis(4-methylphenyl)-1,4,2,5-dioxadiazine

There total 2 articles about 3,6-Bis(4-methylphenyl)-1,4,2,5-dioxadiazine 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: 46.0%

(E)-4-Ethoxy-1,1,1-trifluoro-3-buten-2-one (59938-06-6) + N-hydroxy-4-methylbenzenecarboximidoyl chloride (36288-37-6) → 3-(p-tolyl)-5-(3-(p-tolyl)isoxazol-4-yl)-5-(trifluoromethyl)-[1,4,2]dioxazole (931386-49-1) + 3,6-di-p-tolyl-1,4,2,5-dioxadiazine (54697-02-8)

Guidance literature:

With sodium hydrogencarbonate; In benzene; at 20 ℃; for 48h;

DOI:10.1016/j.tet.2006.12.059

Reference yield: 5.0%

pyridine (110-86-1) + N-hydroxy-4-methylbenzenecarboximidoyl chloride (36288-37-6) → 3,6-di-p-tolyl-1,4,2,5-dioxadiazine (54697-02-8) + 3,4-bis(4-methylphenyl)-1,2,5-oxadiazole-N-oxide (26218-73-5) + (3aR,9aR)-3,8-Di-p-tolyl-3a,9a-dihydro-5aH-isoxazolo[4,5-e][1,2,4]oxadiazolo[4,5-a]pyridine (125324-43-8) + (6aR,9aS,9bR)-3,9-Di-p-tolyl-9a,9b-dihydro-6aH-isoxazolo[4,5-c][1,2,4]oxadiazolo[4,5-a]pyridine (125324-45-0)

Guidance literature:

With triethylamine; In diethyl ether; for 48h; Ambient temperature;

upstream raw materials:

pyridine

N-hydroxy-4-methylbenzenecarboximidoyl chloride

(E)-4-Ethoxy-1,1,1-trifluoro-3-buten-2-one