3-Benzyl-5-(bromomethyl)-1,2,4-oxadiazole

Base Information

• Chemical Name: 3-Benzyl-5-(bromomethyl)-1,2,4-oxadiazole
• CAS No.: 103499-21-4
• Molecular Formula: C10H9BrN2O
• Molecular Weight: 253.098
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID30546466
• Wikidata: Q82424312
• Mol file: 103499-21-4.mol

Synonyms:3-Benzyl-5-(bromomethyl)-1,2,4-oxadiazole;103499-21-4;DTXSID30546466

Chemical Property of 3-Benzyl-5-(bromomethyl)-1,2,4-oxadiazole

Chemical Property:

• PSA: 38.92000
• LogP: 2.55530
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 251.98983
• Heavy Atom Count: 14
• Complexity: 174

Purity/Quality:

3-Benzyl-5-(bromomethyl)-1,2,4-oxadiazole 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)CC2=NOC(=N2)CBr

Technology Process of 3-Benzyl-5-(bromomethyl)-1,2,4-oxadiazole

There total 3 articles about 3-Benzyl-5-(bromomethyl)-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: 70.0%

2-bromoacetyl chloride (22118-09-8) + N'-hydroxy-2-phenylethanimidamide (19227-11-3) → 3-benzyl-5-(bromomethyl)-1,2,4-oxadiazole (103499-21-4)

Guidance literature:

DOI:10.1021/jm00161a008

Reference yield:

phenylacetonitrile (140-29-4) → 3-benzyl-5-(bromomethyl)-1,2,4-oxadiazole (103499-21-4)

Guidance literature:

Multi-step reaction with 2 steps

1: 57 percent / hydroxylamine hydrochloride, aq. NaOH / aq. ethanol / Heating

2: 70 percent

With sodium hydroxide; hydroxylamine hydrochloride; In ethanol;

DOI:10.1021/jm00161a008

Reference yield:

N'-hydroxy-2-phenylethanimidamide (19227-11-3) + 2-Bromoacetyl bromide (598-21-0) → 3-benzyl-5-(bromomethyl)-1,2,4-oxadiazole (103499-21-4)

Guidance literature:

N'-hydroxy-2-phenylethanimidamide; 2-Bromoacetyl bromide;

In toluene; Reflux;

DOI:10.1080/10286020.2016.1196193

upstream raw materials:

2-bromoacetyl chloride

N'-hydroxy-2-phenylethanimidamide

phenylacetonitrile

2-Bromoacetyl bromide

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