3-(4-Chlorophenyl)-5-methylisoxazole-4-carboxaldehyde

Base Information

• Chemical Name: 3-(4-Chlorophenyl)-5-methylisoxazole-4-carboxaldehyde
• CAS No.: 127426-59-9
• Molecular Formula: C11H8ClNO2
• Molecular Weight: 221.643
• Hs Code.: 2934999090
• ChEMBL ID: CHEMBL4472773
• DSSTox Substance ID: DTXSID00568539
• Nikkaji Number: J282.192C
• Wikidata: Q82454824
• Mol file: 127426-59-9.mol

Synonyms:127426-59-9;3-(4-Chlorophenyl)-5-methylisoxazole-4-carboxaldehyde;3-(4-CHLOROPHENYL)-5-METHYLISOXAZOLE-4-CARBALDEHYDE;3-(4-chlorophenyl)-5-methyl-1,2-oxazole-4-carbaldehyde;4-Isoxazolecarboxaldehyde, 3-(4-chlorophenyl)-5-methyl-;3-(4-chlorophenyl)-5-methyl-4-isoxazolecarboxaldehyde;CHEMBL4472773;DTXSID00568539;MFCD12196084;3-(4-Chlorophenyl)-5-methylisoxazole-4-;CS-0444045;A805702;3-(4-chlorophenyl)-5-methyl-isoxazole-4-carbaldehyde;3-(4-Chlorophenyl)-5-methylisoxazole-4-carboxaldehyde, 97%

Chemical Property of 3-(4-Chlorophenyl)-5-methylisoxazole-4-carboxaldehyde

Chemical Property:

• Melting Point: 98-102°C
• PSA: 43.10000
• LogP: 3.11590
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 221.0243562
• Heavy Atom Count: 15
• Complexity: 229

Purity/Quality:

97% ^*data from raw suppliers

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

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 3-(4-Chlorophenyl)-5-methylisoxazole-4-carboxaldehyde

There total 5 articles about 3-(4-Chlorophenyl)-5-methylisoxazole-4-carboxaldehyde 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: 69.0%

[3-(4-chloro-phenyl)-5-methyl-isoxazol-4-yl]-methanol (127426-56-6) → 3-(4-chlorophenyl)-5-methylisoxazole-4-carboxaldehyde (127426-59-9)

Guidance literature:

With sodium dichromate; sulfuric acid; In dimethyl sulfoxide; 1. 50 deg C 2. 1h 70 deg C;

DOI:10.1055/s-1990-26789

Reference yield:

(3-(4-chlorophenyl)-5-methyl)isoxazole-4-carboxylic acid ethyl ester (97026-71-6) → 3-(4-chlorophenyl)-5-methylisoxazole-4-carboxaldehyde (127426-59-9)

Guidance literature:

Multi-step reaction with 2 steps

1: LiAlH₄ / tetrahydrofuran / 0 °C

2: 50 percent / pyridinium chlorochromate; MgSO₄ / CH₂Cl₂ / 2 h

With lithium aluminium tetrahydride; magnesium sulfate; pyridinium chlorochromate; In tetrahydrofuran; dichloromethane;

DOI:10.1021/jm020354w

Reference yield:

methyl 3-(p-chlorophenyl)-5-methylisoxazole-4-carboxylate (68870-58-6) → 3-(4-chlorophenyl)-5-methylisoxazole-4-carboxaldehyde (127426-59-9)

Guidance literature:

Multi-step reaction with 2 steps

1: 100 percent / LiAlH₄ / diethyl ether / 1 h / 40 °C

2: PCC / CH₂Cl₂ / 0.5 h / 20 °C

With lithium aluminium tetrahydride; pyridinium chlorochromate; In diethyl ether; dichloromethane;

DOI:10.1055/s-2003-40204

upstream raw materials:

[3-(4-chloro-phenyl)-5-methyl-isoxazol-4-yl]-methanol

methyl 3-(p-chlorophenyl)-5-methylisoxazole-4-carboxylate

4-chlorobenzohydroximoyl chloride

(3-(4-chlorophenyl)-5-methyl)isoxazole-4-carboxylic acid ethyl ester

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