4-[(2-chlorophenyl)-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methyl]-2-(3,4-dimethylphenyl)-5-methyl-4H-pyrazol-3-one

Base Information

• Chemical Name: 4-[(2-chlorophenyl)-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methyl]-2-(3,4-dimethylphenyl)-5-methyl-4H-pyrazol-3-one
• CAS No.: 5629-04-9
• Molecular Formula: C₁₄H₁₈O₂
• Molecular Weight: 218.296
• DSSTox Substance ID: DTXSID30386263
• Mol file: 5629-04-9.mol

Synonyms:5629-04-9;AC1MEKLG;DTXSID30386263

Chemical Property of 4-[(2-chlorophenyl)-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methyl]-2-(3,4-dimethylphenyl)-5-methyl-4H-pyrazol-3-one

Chemical Property:

• Vapor Pressure: 1.3E-19mmHg at 25°C
• Boiling Point: 703°Cat760mmHg
• Flash Point: 379°C
• Density: 1.26g/cm³
• XLogP3: 6.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 526.2135539
• Heavy Atom Count: 38
• Complexity: 994

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C=C(C=C1)N2C(=O)C(C(=N2)C)C(C3=CC=CC=C3Cl)C4=C(NN(C4=O)C5=CC(=C(C=C5)C)C)C)C

Technology Process of 4-[(2-chlorophenyl)-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methyl]-2-(3,4-dimethylphenyl)-5-methyl-4H-pyrazol-3-one

There total 6 articles about 4-[(2-chlorophenyl)-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methyl]-2-(3,4-dimethylphenyl)-5-methyl-4H-pyrazol-3-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: 13.0%

cis-Cyclooctene (931-88-4,931-87-3,25267-51-0) + p-benzoquinone (106-51-4) → Cyclohexa-2,5-dien-4-on-spiro-2'-orotano<3',4'>cyclooctan (5629-04-9) + C14H18O4 (81741-13-1)

Guidance literature:

With oxygen; In tetrachloromethane; for 0.75h; under 8360 Torr; Ambient temperature; Irradiation;

DOI:10.1021/ja00380a018

Reference yield:

Acetic acid 9-oxo-1,2,5-trioxa-spiro[5.5]undeca-7,10-dien-3-yl ester (54265-47-3) → Cyclohexa-2,5-dien-4-on-spiro-2'-orotano<3',4'>cyclooctan (5629-04-9)

Guidance literature:

Multi-step reaction with 2 steps

1: Heating

2: 78 percent / oxygen / CCl₄ / 0.75 h / 8360 Torr / Ambient temperature; Irradiation

With oxygen; In tetrachloromethane;

DOI:10.1021/ja00380a018

Reference yield:

cis-Cyclooctene (931-88-4,931-87-3,25267-51-0) + p-benzoquinone (106-51-4) → cis-spiro(2,5-cyclohexadiene-1,10'-[9]oxabicyclo[6.2.0]decan)-4-one + trans-Spiro(cyclohexa-2,5-diene-1,2'-perhydrocyclooctoxet)-4-one (5629-04-9,137378-83-7,137378-84-8)

Guidance literature:

In toluene; at -30 ℃; for 6h; Further Variations:; Temperatures; Product distribution; Irradiation;

DOI:10.1021/ja017017h

upstream raw materials:

cis-Cyclooctene

p-benzoquinone

Acetic acid 9-oxo-1,2,5-trioxa-spiro[5.5]undeca-7,10-dien-3-yl ester

Downstream raw materials:

4-<2-Hydroxy-cyclooctyl>-phenol

4-<2-Hydroxy-cyclooctyl>-phenol-diacetat