1-[3-(4-Chlorophenyl)-5-Methylisoxazol-4-Yl]Ethan-1-One

Base Information

• Chemical Name: 1-[3-(4-Chlorophenyl)-5-Methylisoxazol-4-Yl]Ethan-1-One
• CAS No.: 169814-48-6
• Molecular Formula: C₁₂H₁₀ClNO₂
• Molecular Weight: 235.67
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID00370634
• Nikkaji Number: J1.756.194D
• Wikidata: Q82157759
• Mol file: 169814-48-6.mol

Synonyms:169814-48-6;1-[3-(4-Chlorophenyl)-5-Methylisoxazol-4-Yl]Ethan-1-One;1-[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]ethanone;1-(3-(4-chlorophenyl)-5-methylisoxazol-4-yl)ethanone;Ethanone, 1-[3-(4-chlorophenyl)-5-methyl-4-isoxazolyl]-;1-[3-(4-chloro-phenyl)-5-methyl-isoxazol-4-yl]-ethanone;1-[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]ethan-1-one;3-(4-Chlorophenyl)-4-acetyl-5-methylisoxazole;1-[3-(4-Chlorophenyl)-5-methylisoxazol-4-yl]ethanone;1-(3-(4-Chlorophenyl)-5-methylisoxazol-4-yl)ethan-1-one;Maybridge1_008689;4-Acetyl-3-(4-chlorophenyl)-5-methylisoxazole;SCHEMBL1575050;HMS566C21;DTXSID00370634;XSAMMAPYCPHHKH-UHFFFAOYSA-N;MFCD01313507;AKOS015909459;AS-5941;CS-0318448;FT-0607108;A18293;1-[3-(4-chlorophenyl)-5-methyl-4-isoxazolyl]-Ethanone;Ethanone,1-[3-(4-chlorophenyl)-5-methyl-4-isoxazolyl]-;1-[3-(4-chlorophenyl)-5-methylisoxazol-4-yl]ethan-1-one, AldrichCPR

Chemical Property of 1-[3-(4-Chlorophenyl)-5-Methylisoxazol-4-Yl]Ethan-1-One

Chemical Property:

• Vapor Pressure: 3.82E-06mmHg at 25°C
• Melting Point: 54-56oC
• Boiling Point: 385.4oC at 760 mmHg
• PKA: -4.96±0.50(Predicted)
• Flash Point: 186.9oC
• PSA: 43.10000
• Density: 1.237g/cm3
• LogP: 3.50600
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 235.0400063
• Heavy Atom Count: 16
• Complexity: 264

Purity/Quality:

97% ^*data from raw suppliers

4-Acetyl-3-(4-chlorophenyl)-5-methylisoxazole ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi,Xn
• Statements: 22
• Safety Statements: S24/25:Avoid contact with skin and eyes.

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C(=NO1)C2=CC=C(C=C2)Cl)C(=O)C

Technology Process of 1-[3-(4-Chlorophenyl)-5-Methylisoxazol-4-Yl]Ethan-1-One

There total 3 articles about 1-[3-(4-Chlorophenyl)-5-Methylisoxazol-4-Yl]Ethan-1-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: 64.0%

N-isopropyl-4-amino-3-penten-2-one (59487-11-5) + 4-chlorobenzohydroximoyl chloride (28123-63-9) → 1-(3-(4-chlorophenyl)-5-methylisoxazol-4-yl)ethanone (169814-48-6)

Guidance literature:

In neat (no solvent); at 20 ℃; for 1h; regioselective reaction; Milling; Green chemistry;

DOI:10.1016/j.tet.2018.09.044

Reference yield: 54.0%

4-chlorobenzonitrile N-oxide (15500-74-0) + acetylacetone (123-54-6,81235-32-7) → 1-(3-(4-chlorophenyl)-5-methylisoxazol-4-yl)ethanone (169814-48-6)

Guidance literature:

In dichloromethane; at 20 ℃; for 6h;

DOI:10.1081/SCC-120004066

Reference yield:

4-chlorobenzaldoxime (3848-36-0) → 1-(3-(4-chlorophenyl)-5-methylisoxazol-4-yl)ethanone (169814-48-6)

Guidance literature:

Multi-step reaction with 2 steps

1: chloramine-T / aq. ethanol / 0.03 h / 20 °C

2: 54 percent / CH₂Cl₂ / 6 h / 20 °C

With chloroamine-T; In ethanol; dichloromethane;

DOI:10.1081/SCC-120004066

upstream raw materials:

4-chlorobenzonitrile N-oxide

acetylacetone

4-chlorobenzaldoxime

N-isopropyl-4-amino-3-penten-2-one