3-(3-Chlorophenyl)isoxazole-5-carbaldehyde

Base Information

• Chemical Name: 3-(3-Chlorophenyl)isoxazole-5-carbaldehyde
• CAS No.: 869496-60-6
• Molecular Formula: C10H6 Cl N O2
• Molecular Weight: 207.616
• Hs Code.: 2934999090
• European Community (EC) Number: 968-834-6
• DSSTox Substance ID: DTXSID10587413
• Wikidata: Q82479830
• Mol file: 869496-60-6.mol

Synonyms:869496-60-6;3-(3-Chlorophenyl)isoxazole-5-carbaldehyde;3-(3-CHLORO-PHENYL)-ISOXAZOLE-5-CARBALDEHYDE;3-(3-CHLOROPHENYL)-1,2-OXAZOLE-5-CARBALDEHYDE;3-(3-CHLOROPHENYL)-5-ISOXAZOLECARBOXALDEHYDE;SCHEMBL1313993;DTXSID10587413;TZCHLLPQCIJQJS-UHFFFAOYSA-N;MFCD06738502;AKOS015851182;AB27251;BS-24052;DB-076787;CS-0210695;EN300-380585;5-Isoxazolecarboxaldehyde, 3-(3-chlorophenyl)-;A862970;3-(3-Chlorophenyl)isoxazole-5-carbaldehyde, AldrichCPR

Chemical Property of 3-(3-Chlorophenyl)isoxazole-5-carbaldehyde

Chemical Property:

• Vapor Pressure: 2.29E-06mmHg at 25°C
• Refractive Index: 1.601
• Boiling Point: 392.4°C at 760 mmHg
• Flash Point: 191.1°C
• PSA: 43.10000
• Density: 1.345g/cm³
• LogP: 2.80750
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 207.0087061
• Heavy Atom Count: 14
• Complexity: 212

Purity/Quality:

98%min ^*data from raw suppliers

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

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 43
• Safety Statements: 36/37

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC(=C1)Cl)C2=NOC(=C2)C=O

Technology Process of 3-(3-Chlorophenyl)isoxazole-5-carbaldehyde

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

[3-(3-chloro-phenyl)-isoxazol-5-yl]-methanol (101862-42-4) → C10H6ClNO2 (869496-60-6)

Guidance literature:

With silica gel; pyridinium chlorochromate; In dichloromethane; at 20 ℃;

DOI:10.5012/bkcs.2011.32.7.2449

Reference yield:

3-chlorobenzaldehyde oxime (34158-71-9) → C10H6ClNO2 (869496-60-6)

Guidance literature:

Multi-step reaction with 2 steps

1.1: pyridine; N-chloro-succinimide / tetrahydrofuran / 20 - 60 °C / Inert atmosphere

1.2: 50 °C / Inert atmosphere

2.1: silica gel; pyridinium chlorochromate / dichloromethane / 20 °C

With pyridine; N-chloro-succinimide; silica gel; pyridinium chlorochromate; In tetrahydrofuran; dichloromethane;

DOI:10.5012/bkcs.2011.32.7.2449

Reference yield:

m-Chlorobenzaldehyde (587-04-2) → C10H6ClNO2 (869496-60-6)

Guidance literature:

Multi-step reaction with 3 steps

1.1: pyridine / 20 °C

2.1: pyridine; N-chloro-succinimide / tetrahydrofuran / 20 - 60 °C / Inert atmosphere

2.2: 50 °C / Inert atmosphere

3.1: silica gel; pyridinium chlorochromate / dichloromethane / 20 °C

With pyridine; N-chloro-succinimide; silica gel; pyridinium chlorochromate; In tetrahydrofuran; dichloromethane;

DOI:10.5012/bkcs.2011.32.7.2449

upstream raw materials:

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

3-chlorobenzaldehyde oxime

m-Chlorobenzaldehyde

Downstream raw materials:

C₂₆H₃₀ClFN₄O

C₂₆H₃₀Cl₂N₄O

C₂₆H₃₁ClN₄O

C₂₆H₃₀ClFN₄O

Refernces