Cas no 869496-60-6 (3-(3-Chlorophenyl)isoxazole-5-carbaldehyde)

3-(3-Chlorophenyl)isoxazole-5-carbaldehyde structure
869496-60-6 structure
Product Name:3-(3-Chlorophenyl)isoxazole-5-carbaldehyde
CAS No:869496-60-6
MF:C10H6ClNO2
MW:207.613141536713
MDL:MFCD06738502
CID:719040
Update Time:2023-12-19

3-(3-Chlorophenyl)isoxazole-5-carbaldehyde Chemical and Physical Properties

Names and Identifiers

    • 3-(3-Chloro-phenyl)-isoxazole-5-carbaldehyde
    • 3-(3-chlorophenyl)-1,2-oxazole-5-carbaldehyde
    • 3-(3-Chlorophenyl)-5-isoxazolecarboxaldehyde
    • 3-(3-CHLOROPHENYL)ISOXAZOLE-5-CARBALDEHYDE,
    • 5-Isoxazolecarboxaldehyde,3-(3-chlorophenyl)-
    • 5-Isoxazolecarboxaldehyde,3-(3-chlorophenyl)
    • 3-(3-Chlorophenyl)-5-isoxazolecarboxaldehyde (ACI)
    • 3-(3-Chlorophenyl)isoxazole-5-carbaldehyde
    • MDL: MFCD06738502
    • Inchi: 1S/C10H6ClNO2/c11-8-3-1-2-7(4-8)10-5-9(6-13)14-12-10/h1-6H
    • InChI Key: TZCHLLPQCIJQJS-UHFFFAOYSA-N
    • SMILES: O=CC1=CC(C2C=C(Cl)C=CC=2)=NO1

Computed Properties

  • Exact Mass: 207.00900
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 1
  • Heavy Atom Count: 14
  • Rotatable Bond Count: 2

Experimental Properties

  • Density: 1.345
  • Boiling Point: 392.4°C at 760 mmHg
  • Flash Point: 191.1°C
  • Refractive Index: 1.601
  • PSA: 43.10000
  • LogP: 2.80750

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

  • Hazard Category Code: 43
  • Safety Instruction: 36/37
  • Hazardous Material Identification: Xi

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

  • HS CODE:2934999090
  • Customs Data:

    China Customs Code:

    2934999090

    Overview:

    2934999090. Other heterocyclic compounds. VAT:17.0%. Tax refund rate:13.0%. Regulatory conditions:nothing. MFN tariff:6.5%. general tariff:20.0%

    Declaration elements:

    Product Name, component content, use to

    Summary:

    2934999090. other heterocyclic compounds. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%

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

Production Method 1

Reaction Conditions
1.1 Reagents: Chlorosuccinimide Solvents: Tetrahydrofuran ,  Pyridine ;  1 h, 60 °C; 60 °C → rt
1.2 Reagents: Triethylamine Solvents: Tetrahydrofuran ;  rt; 1.5 - 4 h, 50 - 60 °C
2.1 Reagents: Silica ,  Pyridinium chlorochromate Solvents: Dichloromethane ;  6 - 7 h, rt
Reference
Synthesis and biological evaluation of focused isoxazolylpiperidinylpiperazine library for dopamine D3 and D4 receptor antagonists
Landge, Kamalkishor P.; et al, Bulletin of the Korean Chemical Society, 2011, 32(7), 2449-2452

Production Method 2

Reaction Conditions
1.1 Reagents: Silica ,  Pyridinium chlorochromate Solvents: Dichloromethane ;  6 - 7 h, rt
Reference
Synthesis and biological evaluation of focused isoxazolylpiperidinylpiperazine library for dopamine D3 and D4 receptor antagonists
Landge, Kamalkishor P.; et al, Bulletin of the Korean Chemical Society, 2011, 32(7), 2449-2452

Production Method 3

Reaction Conditions
1.1 Reagents: Hydroxyamine hydrochloride Solvents: Pyridine ;  1 - 4 h, rt
2.1 Reagents: Chlorosuccinimide Solvents: Tetrahydrofuran ,  Pyridine ;  1 h, 60 °C; 60 °C → rt
2.2 Reagents: Triethylamine Solvents: Tetrahydrofuran ;  rt; 1.5 - 4 h, 50 - 60 °C
3.1 Reagents: Silica ,  Pyridinium chlorochromate Solvents: Dichloromethane ;  6 - 7 h, rt
Reference
Synthesis and biological evaluation of focused isoxazolylpiperidinylpiperazine library for dopamine D3 and D4 receptor antagonists
Landge, Kamalkishor P.; et al, Bulletin of the Korean Chemical Society, 2011, 32(7), 2449-2452

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

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

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