3-(4-Bromophenyl)-1,2-oxazol-5(4H)-one

Base Information

• Chemical Name: 3-(4-Bromophenyl)-1,2-oxazol-5(4H)-one
• CAS No.: 31709-50-9
• Molecular Formula: C9H6 Br N O2
• Molecular Weight: 240.056
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID80698803
• Wikidata: Q82629279
• Mol file: 31709-50-9.mol

Synonyms:31709-50-9;3-(4-Bromophenyl)-1,2-oxazol-5(4H)-one;3-(4-bromophenyl)-4H-1,2-oxazol-5-one;5(4H)-Isoxazolone,3-(4-bromophenyl)-;3-(4-Bromophenyl)isoxazol-5(4H)-one;3-(4-BROMOPHENYL)-5(4H)-ISOXAZOLONE;DTXSID80698803;SR-01000510992;SR-01000510992-1

Chemical Property of 3-(4-Bromophenyl)-1,2-oxazol-5(4H)-one

Chemical Property:

• PSA: 38.66000
• LogP: 1.53570
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 238.95819
• Heavy Atom Count: 13
• Complexity: 244

Purity/Quality:

99% ^*data from raw suppliers

3-(4-BROMOPHENYL)-5(4H)-ISOXAZOLONE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1C(=NOC1=O)C2=CC=C(C=C2)Br

Technology Process of 3-(4-Bromophenyl)-1,2-oxazol-5(4H)-one

There total 8 articles about 3-(4-Bromophenyl)-1,2-oxazol-5(4H)-one 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: 91.0%

methyl 3-(4-bromophenyl)-3-oxopropanoate (126629-81-0) → 3-(4-bromophenyl)isoxazolon-5(4H)-one (31709-50-9)

Guidance literature:

With hydroxylamine hydrochloride; sodium acetate; In ethanol; at 78 ℃;

DOI:10.1002/chem.201701433 DOI:10.1002/chem.201801433

Reference yield:

ethyl 4-Bromobenzoylacetate (26510-95-2) → 3-(4-bromophenyl)isoxazolon-5(4H)-one (31709-50-9)

Guidance literature:

With pyridine; hydroxylamine hydrochloride; In ethanol; at 60 ℃; for 16h;

DOI:10.1002/anie.201801363

Reference yield:

para-bromoacetophenone (99-90-1) → 3-(4-bromophenyl)isoxazolon-5(4H)-one (31709-50-9)

Guidance literature:

Multi-step reaction with 2 steps

1: sodium hydride / toluene / 110 °C

2: hydroxylamine hydrochloride; sodium acetate / ethanol / 78 °C

With hydroxylamine hydrochloride; sodium acetate; sodium hydride; In ethanol; toluene;

DOI:10.1002/chem.201701433

upstream raw materials:

[3-(4-bromo-phenyl)-isoxazol-5-yl]-boronic acid

carbon dioxide

p-bromoacetophenone oxime

p-bromobenzonitrile N-oxide

Downstream raw materials:

3-(4-bromophenyl)-4-fluoro-4-(2-nitro-1-phenylethyl)isoxazol-5(4H)-one

3-(4-bromophenyl)-5-methoxyisoxazole