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

Base Information

• Chemical Name: 5-(4-Chlorophenyl)isoxazole-3-carboxaldehyde
• CAS No.: 763109-09-7
• Molecular Formula: C10H6 Cl N O2
• Molecular Weight: 207.616
• Hs Code.: 2934999090
• European Community (EC) Number: 624-122-4
• DSSTox Substance ID: DTXSID20584574
• Wikidata: Q82476257
• Mol file: 763109-09-7.mol

Synonyms:763109-09-7;5-(4-Chlorophenyl)isoxazole-3-carboxaldehyde;5-(4-chlorophenyl)isoxazole-3-carbaldehyde;5-(4-chlorophenyl)-1,2-oxazole-3-carbaldehyde;MFCD06199345;SCHEMBL11902664;DTXSID20584574;TUGDVOPMQBYENX-UHFFFAOYSA-N;AKOS017344767;SY120693;5-(4-Chlorophenyl)isoxazole-3-carboxald&;CS-0255224;G68280;EN300-7360681;5-(4-Chlorophenyl)isoxazole-3-carboxaldehyde, 97%;Z1269215251

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

Chemical Property:

• Vapor Pressure: 3.18E-06mmHg at 25°C
• Melting Point: 136-140 °C(lit.)
• Refractive Index: 1.601
• Boiling Point: 387.9°C at 760 mmHg
• Flash Point: 188.4°C
• PSA: 43.10000
• Density: 1.345g/cm³
• LogP: 2.80750
• XLogP3: 3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 207.0087061
• Heavy Atom Count: 14
• Complexity: 204

Purity/Quality:

97% ^*data from raw suppliers

5-(4-Chlorophenyl)isoxazole-3-carboxaldehyde ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xn
• Statements: 22-36/37/38-42/43
• Safety Statements: 26-36-45

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1C2=CC(=NO2)C=O)Cl

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

There total 2 articles about 5-(4-Chlorophenyl)isoxazole-3-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:

5-(p-chlorophenyl)-3-hydroxymethylisoxazole (81282-13-5) → 5-(4-chlorophenyl)isoxazole-3-carboxyaldehyde (763109-09-7)

Guidance literature:

With Dess-Martin periodane; In dichloromethane; at 20 ℃; for 1h;

Reference yield:

ethyl 4-chlorobenzoylpyruvate (5814-38-0) → 5-(4-chlorophenyl)isoxazole-3-carboxyaldehyde (763109-09-7)

Guidance literature:

Multi-step reaction with 3 steps

1: hydroxylamine hydrochloride / ethanol / 3 h / Reflux

2: sodium tetrahydroborate / ethanol / 3 h / 20 °C / Cooling with ice

3: manganese(IV) oxide / chloroform / 24 h / 20 °C

With manganese(IV) oxide; sodium tetrahydroborate; hydroxylamine hydrochloride; In ethanol; chloroform;

DOI:10.1002/ardp.201100345

Reference yield: 97.0%

5-(4-chlorophenyl)isoxazole-3-carboxyaldehyde (763109-09-7) + 1,2-diamino-benzene (95-54-5) → 3-(1H-benzo[d]imidazol-2-yl)-5-(4-chlorophenyl)isoxazole

Guidance literature:

With graphene sulfonic acid; In 1,4-dioxane; at 20 ℃; for 2h;

DOI:10.1039/c8nj03257b

upstream raw materials:

5-(p-chlorophenyl)-3-hydroxymethylisoxazole

ethyl 4-chlorobenzoylpyruvate

Downstream raw materials:

2-amino-3-cyano-7-dimethylamino-4-(5-(4-chlorophenyl)-isoxazol-3-yl)-4H-chromene

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