2-(3-chlorophenyl)-3a,4,7,7a-tetrahydro-1H-isoindole-1,3(2H)-dione

Base Information

• Chemical Name: 2-(3-chlorophenyl)-3a,4,7,7a-tetrahydro-1H-isoindole-1,3(2H)-dione
• CAS No.: 19849-16-2
• Molecular Formula: C₁₄H₁₂ClNO₂
• Molecular Weight: 261.708
• NSC Number: 30771
• DSSTox Substance ID: DTXSID20283277
• Mol file: 19849-16-2.mol

Synonyms:19849-16-2;2-(3-chlorophenyl)-3a,4,7,7a-tetrahydro-1H-isoindole-1,3(2H)-dione;2-(3-chlorophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione;NSC30771;DTXSID20283277;NSC-30771;AKOS002767594;AKOS016129141;AK-918/11642097;SR-01000494075;SR-01000494075-1

Chemical Property of 2-(3-chlorophenyl)-3a,4,7,7a-tetrahydro-1H-isoindole-1,3(2H)-dione

Chemical Property:

• Vapor Pressure: 6.74E-10mmHg at 25°C
• Boiling Point: 493.9°C at 760 mmHg
• Flash Point: 252.5°C
• Density: 1.347g/cm³
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 261.0556563
• Heavy Atom Count: 18
• Complexity: 381

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1C=CCC2C1C(=O)N(C2=O)C3=CC(=CC=C3)Cl

Technology Process of 2-(3-chlorophenyl)-3a,4,7,7a-tetrahydro-1H-isoindole-1,3(2H)-dione

There total 1 articles about 2-(3-chlorophenyl)-3a,4,7,7a-tetrahydro-1H-isoindole-1,3(2H)-dione 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:

→ 2-(3-Chloro-phenyl)-3a,4,7,7a-tetrahydro-isoindole-1,3-dione (19849-16-2)

Guidance literature:

/BRN= 480442/, Acetylchlorid;

Reference yield: 78.0%

2-(3-Chloro-phenyl)-3a,4,7,7a-tetrahydro-isoindole-1,3-dione (19849-16-2) + 4-(phenylmethyl)-3H-1,2,4-triazole-3,5(4H)-dione (57964-81-5) → 5-(4-Benzyl-3,5-dioxo-[1,2,4]triazolidin-1-yl)-2-(3-chloro-phenyl)-3a,4,5,7a-tetrahydro-isoindole-1,3-dione (133638-32-1)

Guidance literature:

In benzene; Ambient temperature; other solvents: CHCl₂, mixture of CHCl₂ and C₆H₆;

DOI:10.1007/BF00476983

Reference yield:

2-(3-Chloro-phenyl)-3a,4,7,7a-tetrahydro-isoindole-1,3-dione (19849-16-2) → (5S,6S)-5,6-Dibromo-2-(3-chloro-phenyl)-hexahydro-isoindole-1,3-dione (90141-60-9)

Guidance literature:

With bromine; Kinetics; Rate constant; Thermodynamic data; temperature -40 to +10 deg C, ΔH(excit), ΔS(excit);

Downstream raw materials:

(5S,6S)-5,6-Dibromo-2-(3-chloro-phenyl)-hexahydro-isoindole-1,3-dione

5-(4-Benzyl-3,5-dioxo-[1,2,4]triazolidin-1-yl)-2-(3-chloro-phenyl)-3a,4,5,7a-tetrahydro-isoindole-1,3-dione