Isoindole

Base Information

• Chemical Name: Isoindole
• CAS No.: 270-68-8
• Molecular Formula: C8H7 N
• Molecular Weight: 117.15
• UNII: PR6T8TL5NT
• DSSTox Substance ID: DTXSID40181488
• Nikkaji Number: J342.616E
• Wikipedia: Isoindole
• Wikidata: Q760735
• Metabolomics Workbench ID: 54857
• Mol file: 270-68-8.mol

Synonyms:Isoindole;Isoindoles

Chemical Property of Isoindole

Chemical Property:

• Vapor Pressure: 0.00858mmHg at 25°C
• Melting Point: 149.5-150 °C
• Boiling Point: 275.4°C at 760 mmHg
• PKA: 17.00±0.30(Predicted)
• Flash Point: 111.9°C
• PSA: 15.79000
• Density: 1.149g/cm³
• LogP: 2.16790
• XLogP3: 2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 0
• Exact Mass: 117.057849228
• Heavy Atom Count: 9
• Complexity: 88.7

Purity/Quality:

99% ^*data from raw suppliers

2H-Isoindole 95%+ ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC2=CNC=C2C=C1

Technology Process of Isoindole

There total 1 articles about Isoindole 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:

1,2-benzenedimethanamine (17300-02-6) → isoindoline (496-12-8) + 2H-isoindole (270-68-8)

Guidance literature:

With [(Nb₆Cl₁₂)Cl₂(H₂O)4]*4H₂O supported on silica gel; In water; at 350 ℃; Inert atmosphere;

DOI:10.1246/cl.2011.78

Reference yield:

2H-isoindole (270-68-8) + 2-chloro-1-formyl-3-hydroxymethylenecyclohexene (61010-04-6) → C24H20ClN2(1+)*ClO4(1-)

Guidance literature:

With perchloric acid; In dichloromethane; for 12h; Reflux;

Reference yield:

2H-isoindole (270-68-8) + 4-aminobenzaldehyde (556-18-3,28107-09-7) + boron trifluoride diethyl etherate (109-63-7) → C23H16BF2N3

Guidance literature:

2H-isoindole; 4-aminobenzaldehyde; With trifluoroacetic acid; In dichloromethane; at 20 ℃;

With 2,3-dicyano-5,6-dichloro-p-benzoquinone; In dichloromethane; for 2h;

boron trifluoride diethyl etherate; Further stages;

upstream raw materials:

1,2-benzenedimethanamine

Downstream raw materials:

exo-1,2,3,4-Tetrahydro-N-phenyl-1,4-imino-2,3-naphthalindicarboximid

endo-1,2,3,4-Tetrahydro-N-phenyl-1,4-imino-2,3-naphthalindicarboximid

exo-1,2,3,4-Tetrahydro-N-(4-methylphenyl)-1,4-imino-2,3-naphthalindicarboximid

endo-1,2,3,4-Tetrahydro-N-(4-methylphenyl)-1,4-imino-2,3-naphthalindicarboximid

Refernces

Intramolecular palladium-catalyzed direct arylation vs. Heck reactions: Synthesis of pyrroloisoquinolines and isoindoles

10.1002/adsc.200900368

The research focuses on the competition between C-H activation and Heck reactions in the synthesis of pyrroloisoquinolines and isoindoles using 2-alkenylsubstituted o-iodobenzylpyrroles as substrates. The experiments involve the selection of appropriate catalytic systems to direct the intramolecular palladium-catalyzed reaction towards either the pyrrole ring or the alkene, with the aim of controlling chemoselectivity. Various palladium sources, ligands, and additives were tested to optimize reaction conditions. Reactants included N-(o-iodobenzyl)pyrroles with different substitution patterns on the alkene, which were synthesized via Wittig reactions or DIBALH reduction. Analyses used to characterize the products and monitor the reactions included TLC, NMR spectroscopy, IR spectroscopy, mass spectrometry, and HR-MS, allowing for the identification of pyrroloisoindoles and pyrroloisoquinolines formed through direct arylation or MH cyclizations, respectively.

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