2-(4-chlorophenyl)-3-(1-methylindol-3-yl)-4,5,6,7-tetrahydro-3H-isoindol-1-one

Base Information

• Chemical Name: 2-(4-chlorophenyl)-3-(1-methylindol-3-yl)-4,5,6,7-tetrahydro-3H-isoindol-1-one
• CAS No.: 5527-53-7
• Molecular Formula: C23H21ClN2O
• Molecular Weight: 376.8786
• DSSTox Substance ID: DTXSID00412447
• Mol file: 5527-53-7.mol

Synonyms:5527-53-7;2-(4-chlorophenyl)-3-(1-methylindol-3-yl)-4,5,6,7-tetrahydro-3H-isoindol-1-one;DTXSID00412447

Chemical Property of 2-(4-chlorophenyl)-3-(1-methylindol-3-yl)-4,5,6,7-tetrahydro-3H-isoindol-1-one

Chemical Property:

• Vapor Pressure: 4.43E-13mmHg at 25°C
• Boiling Point: 571.7°Cat760mmHg
• Flash Point: 299.6°C
• Density: 1.31g/cm³
• XLogP3: 4.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 376.1342410
• Heavy Atom Count: 27
• Complexity: 624

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CN1C=C(C2=CC=CC=C21)C3C4=C(CCCC4)C(=O)N3C5=CC=C(C=C5)Cl

Technology Process of 2-(4-chlorophenyl)-3-(1-methylindol-3-yl)-4,5,6,7-tetrahydro-3H-isoindol-1-one

There total 4 articles about 2-(4-chlorophenyl)-3-(1-methylindol-3-yl)-4,5,6,7-tetrahydro-3H-isoindol-1-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:

4-tert-butyltoluene (98-51-1) → 4-tert-butylbenzyl radical (5527-53-7)

Guidance literature:

With di-tert-butyl peroxide; 1-(4-methoxyphenyl)ethanone; Irradiation; component of energy attributed to spin delocalization in the series of substituted benzyl radicals in comparison to the unsubstituted case; contribution of radical stabilization at the transition state;

DOI:10.1021/ja00343a024

Reference yield:

4-tert-butylbenzyl chloride (19692-45-6) → 4-tert-butylbenzyl radical (5527-53-7)

Guidance literature:

With di-tert-butyl peroxide; at 24 ℃; Rate constant; Irradiation;

DOI:10.1021/jo00381a043

Reference yield:

C12H15O (105457-24-7) → carbon monoxide (201230-82-2) + 4-tert-butylbenzyl radical (5527-53-7)

Guidance literature:

In 2,2,4-trimethylpentane; at -93.1 - 86.9 ℃; Rate constant; Thermodynamic data; decarbonylation after a laser irradiation pulse; E_a, Arhhenius parameters;

DOI:10.1021/j100288a032

upstream raw materials:

4-tert-butyltoluene

4-tert-butylbenzyl chloride

4-(1,1-Dimethylethyl)phenylmethyl ketone

C₁₂H₁₅O