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

Base Information

• Chemical Name: 3-(2-Chlorophenyl)-1,2-oxazol-5(4H)-one
• CAS No.: 27025-73-6
• Molecular Formula: C9H6 Cl N O2
• Molecular Weight: 195.60244
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID90698713
• Nikkaji Number: J58.420G
• Wikidata: Q82629122
• ChEMBL ID: CHEMBL4082018
• Mol file: 27025-73-6.mol

Synonyms:27025-73-6;3-(2-Chlorophenyl)-1,2-oxazol-5(4H)-one;3-(2-CHLOROPHENYL)-5(4H)-ISOXAZOLONE;3-(2-chlorophenyl)-4H-1,2-oxazol-5-one;3-(2-Chlorophenyl)isoxazol-5(4H)-one;CHEMBL4082018;DTXSID90698713;AKOS006327719;3-(o-Chlorophenyl)isoxazol-5(4H)-one

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

Chemical Property:

• PSA: 38.66000
• LogP: 1.42660
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 195.0087061
• Heavy Atom Count: 13
• Complexity: 252

Purity/Quality:

99%min ^*data from raw suppliers

3-(2-CHLOROPHENYL)-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=CC=C2Cl

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

There total 3 articles about 3-(2-Chlorophenyl)-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:

ethyl (2-chlorobenzoyl)acetate (19112-35-7) → 3-(2-chloro-phenyl)-2H-isoxazol-5-one (27025-73-6)

Guidance literature:

With hydroxylamine hydrochloride; sodium methylate; In methanol;

DOI:10.1139/v70-226

Reference yield:

3-(2-chlorophenyl)isoxazol-5-amine (27025-74-7) → 3-(2-chloro-phenyl)-2H-isoxazol-5-one (27025-73-6)

Guidance literature:

With sulfuric acid; In methanol; for 0.5h; Heating;

DOI:10.1139/v70-226

Reference yield:

2-Chlorobenzoyl acetonitrile (40018-25-5) → 3-(2-chloro-phenyl)-2H-isoxazol-5-one (27025-73-6)

Guidance literature:

Multi-step reaction with 2 steps

1: NH₂OH

2: aq. H₂SO₄ / methanol / 0.5 h / Heating

With sulfuric acid; hydroxylamine; In methanol;

DOI:10.1139/v70-226

upstream raw materials:

3-(2-chlorophenyl)isoxazol-5-amine

ethyl (2-chlorobenzoyl)acetate

2-Chlorobenzoyl acetonitrile

Downstream raw materials:

3-(2-chloro-phenyl)-2-methyl-2H-isoxazol-5-one

5-chloro-3-(2-chloro-phenyl)-isoxazole

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

Refernces