3-(4-Bromophenyl)-5-tert-butyl-1,2,4-oxadiazole

Base Information

• Chemical Name: 3-(4-Bromophenyl)-5-tert-butyl-1,2,4-oxadiazole
• CAS No.: 676131-65-0
• Molecular Formula: C12H13BrN2O
• Molecular Weight: 281.14800
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID90429261
• Wikidata: Q82242251
• Mol file: 676131-65-0.mol

Synonyms:676131-65-0;3-(4-bromophenyl)-5-tert-butyl-1,2,4-oxadiazole;3-(4-Bromophenyl)-5-(tert-butyl)-1,2,4-oxadiazole;SCHEMBL5648596;DTXSID90429261;BCB13165;MFCD02310125;STK282378;AKOS005427003;BS-22985;CS-0205486;A867233

Chemical Property of 3-(4-Bromophenyl)-5-tert-butyl-1,2,4-oxadiazole

Chemical Property:

• PSA: 38.92000
• LogP: 3.79660
• Storage Temp.: 2-8°C
• XLogP3: 4.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 280.02113
• Heavy Atom Count: 16
• Complexity: 234

Purity/Quality:

97% ^*data from raw suppliers

3-(4-Bromophenyl)-5-tert-butyl-1,2,4-oxadiazole ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)C1=NC(=NO1)C2=CC=C(C=C2)Br

Technology Process of 3-(4-Bromophenyl)-5-tert-butyl-1,2,4-oxadiazole

There total 2 articles about 3-(4-Bromophenyl)-5-tert-butyl-1,2,4-oxadiazole 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:

p-bromobenzamidoxime (19227-14-6,69113-23-1) + 2,2-dimethylpropanoic anhydride (1538-75-6) → 3-(4-bromophenyl)-5-(tert-butyl)-1,2,4-oxadiazole (676131-65-0)

Guidance literature:

at 130 ℃; for 1h;

DOI:10.1246/cl.170536

Reference yield:

4-bromobenzenecarbonitrile (623-00-7) → 3-(4-bromophenyl)-5-(tert-butyl)-1,2,4-oxadiazole (676131-65-0)

Guidance literature:

Multi-step reaction with 2 steps

1: sodium carbonate; hydroxylamine hydrochloride / ethanol / Reflux

2: 1 h / 130 °C

With hydroxylamine hydrochloride; sodium carbonate; In ethanol;

DOI:10.1246/cl.170536

Reference yield: 69.9%

5-(2,6-difluorophenyl)-2-[2-fluoro-4-(4,4,5,5,-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,4-dihydro-2H-pyrrol (676131-62-7) + 3-(4-bromophenyl)-5-(tert-butyl)-1,2,4-oxadiazole (676131-65-0) → 5-tert-butyl-3-[4'-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]-3'-fluoro-1,1'-biphenyl-4-yl]-1,2,4-oxadiazole

Guidance literature:

With sodium carbonate; (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; In 1,2-dimethoxyethane; water; at 80 ℃; for 16h;

upstream raw materials:

4-bromobenzenecarbonitrile

p-bromobenzamidoxime

2,2-dimethylpropanoic anhydride