2H-Isoindole-2-carbonitrile, 1,3-dihydro-1,3-dioxo-

Base Information

• Chemical Name: 2H-Isoindole-2-carbonitrile, 1,3-dihydro-1,3-dioxo-
• CAS No.: 63571-77-7
• Molecular Formula: C9H4N2O2
• Molecular Weight: 172.143
• Hs Code.: 29251900
• DSSTox Substance ID: DTXSID00451210
• Wikidata: Q82271119
• Mol file: 63571-77-7.mol

Synonyms:63571-77-7;1,3-Dioxoisoindoline-2-carbonitrile;2H-Isoindole-2-carbonitrile, 1,3-dihydro-1,3-dioxo-;1,3-dioxoisoindole-2-carbonitrile;N-Cyanophthalimide;SCHEMBL9143697;DTXSID00451210;WOUYUWZCJWVALY-UHFFFAOYSA-N;2-cyano-1H-isoindole-1,3(2H)-dione;1,3-Dihydro-1,3-dioxo-2H-isoindole-2-carbonitrile

Chemical Property of 2H-Isoindole-2-carbonitrile, 1,3-dihydro-1,3-dioxo-

Chemical Property:

• PSA: 61.17000
• LogP: 0.70158
• XLogP3: 1.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 172.027277375
• Heavy Atom Count: 13
• Complexity: 291

Purity/Quality:

99% ^*data from raw suppliers

1,3-dihydro-1,3-dioxo-2H-Isoindole-2-carbonitrile 97.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C2C(=C1)C(=O)N(C2=O)C#N

Technology Process of 2H-Isoindole-2-carbonitrile, 1,3-dihydro-1,3-dioxo-

There total 3 articles about 2H-Isoindole-2-carbonitrile, 1,3-dihydro-1,3-dioxo- 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: 99.0%

bromocyane (506-68-3) + potassium phtalimide (1074-82-4) → 1,3-dioxoisoindoline-2-carbonitrile (63571-77-7)

Guidance literature:

for 24h; Ambient temperature;

DOI:10.1002/(SICI)1521-3765(19981204)4:12<2467::AID-CHEM2467>3.0.CO;2-D

Reference yield: 77.0%

phthalimide (136918-14-4,85-41-6) + bromocyane (506-68-3) → 1,3-dioxoisoindoline-2-carbonitrile (63571-77-7)

Guidance literature:

With triethylamine; In acetone; at 0 ℃; for 0.25h;

DOI:10.1080/00397919108019808

Reference yield:

→ 1,3-dioxoisoindoline-2-carbonitrile (63571-77-7)

Guidance literature:

upstream raw materials:

phthalimide

bromocyane

potassium phtalimide

Downstream raw materials:

N-phenylphthalimide

2-(pyridine-2-yl)benzonitrile

2-(6-methoxy-2-phenylquinazolin-4-yl)isoindoline-1,3-dione

2-(2-cyclohexyl-5,6,7,8-tetrahydroquinazolin-4-yl)isoindoline-1,3-dione