3-(4-Chlorophenyl)-4H-cyclohepta[d][1,2]oxazol-4-one

Base Information

• Chemical Name: 3-(4-Chlorophenyl)-4H-cyclohepta[d][1,2]oxazol-4-one
• CAS No.: 109072-31-3
• Molecular Formula: C₁₄H₈ClNO₂
• Molecular Weight: 257.676
• DSSTox Substance ID: DTXSID70547199
• Mol file: 109072-31-3.mol

Synonyms:109072-31-3;3-(4-Chlorophenyl)-4H-cyclohepta[d]isoxazol-4-one;3-(4-Chlorophenyl)-4H-cyclohepta[d][1,2]oxazol-4-one;DTXSID70547199

Chemical Property of 3-(4-Chlorophenyl)-4H-cyclohepta[d][1,2]oxazol-4-one

Chemical Property:

• PSA: 43.10000
• LogP: 3.50840
• XLogP3: 3.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 257.0243562
• Heavy Atom Count: 18
• Complexity: 385

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC2=C(C(=O)C=C1)C(=NO2)C3=CC=C(C=C3)Cl

Technology Process of 3-(4-Chlorophenyl)-4H-cyclohepta[d][1,2]oxazol-4-one

There total 1 articles about 3-(4-Chlorophenyl)-4H-cyclohepta[d][1,2]oxazol-4-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:

4-chlorobenzonitrile N-oxide (15500-74-0) → 3-(4-Chloro-phenyl)-cyclohepta[d]isoxazol-4-one (109072-31-3)

Guidance literature:

With trimethylamine-N-oxide; chloranil; Yield given. Multistep reaction; 2.) CH₂Cl₂, RT;

DOI:10.1246/cl.1986.1925

Reference yield: 73.0%

3-(4-Chloro-phenyl)-cyclohepta[d]isoxazol-4-one (109072-31-3) → 3-(4-Chloro-phenyl)-5,6-dihydro-4H-cyclohepta[d]isoxazol-4-ol (109072-34-6)

Guidance literature:

With sodium tetrahydroborate; Ambient temperature;

DOI:10.1246/cl.1986.1925

Reference yield:

3-(4-Chloro-phenyl)-cyclohepta[d]isoxazol-4-one (109072-31-3) → 4-Chloro-3-(4-chloro-phenyl)-5,6-dihydro-4H-cyclohepta[d]isoxazole (114461-40-4)

Guidance literature:

Multi-step reaction with 2 steps

1: NaBH₄ / ethanol / Ambient temperature

2: 92 percent / SOCl₂, pyridine / CH₂Cl₂ / Ambient temperature

With pyridine; sodium tetrahydroborate; thionyl chloride; In ethanol; dichloromethane;

upstream raw materials:

4-chlorobenzonitrile N-oxide

Downstream raw materials:

3-(4-Chloro-phenyl)-5,6-dihydro-4H-cyclohepta[d]isoxazol-4-ol

4-Chloro-3-(4-chloro-phenyl)-5,6-dihydro-4H-cyclohepta[d]isoxazole

3-(4-Chloro-phenyl)-6H-cyclohepta[d]isoxazole