4-Bromo-2,6-dimethylbenzonitrile oxide

Base Information

• Chemical Name: 4-Bromo-2,6-dimethylbenzonitrile oxide
• CAS No.: 19111-80-9
• Molecular Formula: C9H8BrNO
• Molecular Weight: 226.073
• DSSTox Substance ID: DTXSID50530963
• Wikidata: Q82402455
• Mol file: 19111-80-9.mol

Synonyms:4-Bromo-2,6-dimethylbenzonitrile oxide;19111-80-9;DTXSID50530963;4-bromo-2,6-dimethylbenzonitrile N-oxide

Chemical Property of 4-Bromo-2,6-dimethylbenzonitrile oxide

Chemical Property:

• XLogP3: 2.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 224.97893
• Heavy Atom Count: 12
• Complexity: 205

Purity/Quality:

95% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC(=CC(=C1C#[N+][O-])C)Br

Technology Process of 4-Bromo-2,6-dimethylbenzonitrile oxide

There total 2 articles about 4-Bromo-2,6-dimethylbenzonitrile oxide 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: 69.0%

4-bromo-2,6-dimethylbenzaldehyde oxime (21789-40-2) → 2,6-Dimethyl-4-brom-benzonitril-N-oxid (19111-80-9)

Guidance literature:

With N-Bromosuccinimide; triethylamine; In N,N-dimethyl-formamide; at 0 ℃; for 4.5h; Cooling with ice;

DOI:10.1002/anie.201500485

Reference yield:

2,6-dimethyl-4-bromobenzaldehyde (5769-33-5) → 2,6-Dimethyl-4-brom-benzonitril-N-oxid (19111-80-9)

Guidance literature:

Multi-step reaction with 2 steps

1: hydroxylamine

2: NaOBr

With sodium hypobromide; hydroxylamine;

Reference yield: 90.0%

2,6-Dimethyl-4-brom-benzonitril-N-oxid (19111-80-9) + 4-Methylene-5-morpholino-3-(2,4,6-trimethylphenyl)-4,5-dihydroisoxazole (109056-88-4) → 3'-(4-Bromo-2,6-dimethylphenyl)-5-morpholino-3-(2,4,6-trimethylphenyl)-4,5,4',5'-tetrahydro-4,5'-spirobi (109056-95-3)

Guidance literature:

In chloroform; Ambient temperature;

upstream raw materials:

4-bromo-2,6-dimethylbenzaldehyde oxime

2,6-dimethyl-4-bromobenzaldehyde

Downstream raw materials:

3-(4-Bromo-2,6-dimethyl-phenyl)-5-isopropyl-[1,2,4]oxadiazole

3-(4-Bromo-2,6-dimethyl-phenyl)-5-propyl-[1,2,4]oxadiazole

3-(4-Bromo-2,6-dimethyl-phenyl)-5-(4-chloro-phenyl)-isoxazole-4-carbonitrile

(Z)-2-[3-(4-Bromo-2,6-dimethyl-phenyl)-[1,2,4]oxadiazol-5-yl]-1-(4-chloro-phenyl)-vinylamine

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