3-(4-Bromophenyl)-5-(chloromethyl)-1,2,4-oxadiazole

Base Information

• Chemical Name: 3-(4-Bromophenyl)-5-(chloromethyl)-1,2,4-oxadiazole
• CAS No.: 110704-42-2
• Molecular Formula: C9H6 Br Cl N2 O
• Molecular Weight: 273.516
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID30550008
• Wikidata: Q82429217
• Mol file: 110704-42-2.mol

Synonyms:3-(4-bromophenyl)-5-(chloromethyl)-1,2,4-oxadiazole;110704-42-2;SCHEMBL10937283;DTXSID30550008;MFCD08445385;AKOS000111836;AB45283;LC-0712;J-510660

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

Chemical Property:

• Melting Point: 63-65°
• PSA: 38.92000
• LogP: 3.23790
• Storage Temp.: 2-8°C
• XLogP3: 3.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 271.93520
• Heavy Atom Count: 14
• Complexity: 188

Purity/Quality:

99%, ^*data from raw suppliers

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

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1C2=NOC(=N2)CCl)Br

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

There total 6 articles about 3-(4-Bromophenyl)-5-(chloromethyl)-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: 100.0%

p-bromobenzamidoxime (19227-14-6,69113-23-1) + chloroacetyl chloride (79-04-9) → 5-(chloromethyl)-3-(4-bromophenyl)-1,2,4-oxadiazole (110704-42-2)

Guidance literature:

With triethylamine; In benzene; for 10h; Reflux;

DOI:10.1016/j.ejmech.2011.12.028

Reference yield: 62.0%

C9H8BrClN2O2 (111457-50-2) → 5-(chloromethyl)-3-(4-bromophenyl)-1,2,4-oxadiazole (110704-42-2)

Guidance literature:

In xylene; for 3h; Heating;

Reference yield:

4-bromobenzenecarbonitrile (623-00-7) → 5-(chloromethyl)-3-(4-bromophenyl)-1,2,4-oxadiazole (110704-42-2)

Guidance literature:

Multi-step reaction with 2 steps

1: hydroxylamine

2: triethylamine / benzene / 10 h / Reflux

With hydroxylamine; triethylamine; In benzene;

DOI:10.1016/j.ejmech.2011.12.028

upstream raw materials:

C₉H₈BrClN₂O₂

p-bromobenzamidoxime

(Z)-4-bromo-N′-hydroxybenzimidamide

4-bromobenzenecarbonitrile

Downstream raw materials:

5-(azidomethyl)-3-(4-bromophenyl)-1,2,4-oxadiazole

{3-[3-(4-Bromo-phenyl)-[1,2,4]oxadiazol-5-ylmethyl]-4-oxo-3,4-dihydro-phthalazin-1-yl}-acetic acid

{3-[3-(4-Bromo-phenyl)-[1,2,4]oxadiazol-5-ylmethyl]-4-oxo-3,4-dihydro-phthalazin-1-yl}-acetic acid methyl ester

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