10,11-Dihydro-10-oxo-5H-dibenz(b,f)azepine-5-carbonitrile

Base Information

• Chemical Name: 10,11-Dihydro-10-oxo-5H-dibenz(b,f)azepine-5-carbonitrile
• CAS No.: 78880-65-6
• Molecular Formula: C15H10 N2 O
• Molecular Weight: 234.257
• European Community (EC) Number: 278-998-4
• UNII: KE9ZC89P6U
• DSSTox Substance ID: DTXSID50229360
• Nikkaji Number: J319.191E
• Wikidata: Q83109584
• Mol file: 78880-65-6.mol

Synonyms:78880-65-6;10,11-Dihydro-10-oxo-5H-dibenz(b,f)azepine-5-carbonitrile;KE9ZC89P6U;5-oxo-6H-benzo[b][1]benzazepine-11-carbonitrile;EINECS 278-998-4;UNII-KE9ZC89P6U;10-Oxo-10,11-dihydro-dibenzo(b,f)azepine-5-carbonitrile;5H-Dibenz[b,f]azepine-5-carbonitrile,10,11-dihydro-10-oxo-;Carbamazepine Impurity 3;DEHYDRO OXCARBAZEPINE;SCHEMBL6473582;DTXSID50229360;NS00038012;5-cyano-10-oxo-10,11-dihydro-5H-dibenz[b,f]azepine;5H-DIBENZ(B,F)AZEPINE-5-CARBONITRILE, 10,11-DIHYDRO-10-OXO-

Chemical Property of 10,11-Dihydro-10-oxo-5H-dibenz(b,f)azepine-5-carbonitrile

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Boiling Point: 458.982°C at 760 mmHg
• Flash Point: 231.384°C
• PSA: 44.10000
• Density: 1.321g/cm³
• LogP: 3.10958
• XLogP3: 3.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 234.079312947
• Heavy Atom Count: 18
• Complexity: 383

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1C2=CC=CC=C2N(C3=CC=CC=C3C1=O)C#N

Technology Process of 10,11-Dihydro-10-oxo-5H-dibenz(b,f)azepine-5-carbonitrile

There total 6 articles about 10,11-Dihydro-10-oxo-5H-dibenz(b,f)azepine-5-carbonitrile 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: 84.6%

→ 5-cyano-10-oxo-10,11-dihydro-5H-dibenz[b,f]-azepine (78880-65-6)

Guidance literature:

Reference yield: 70.0%

5-cyanodibenzazepine (42787-75-7) → 5-cyano-10-oxo-10,11-dihydro-5H-dibenz[b,f]-azepine (78880-65-6)

Guidance literature:

With tris(1-phenylbutane-1,3-dionato)iron(III); phenylsilane; In ethanol; at 20 ℃; for 22h; Reagent/catalyst;

DOI:10.1002/anie.202103222

Reference yield:

2,2,6,6-tetramethylpiperidine nitroxide + 10,11-dihydro-5H-dibenzo[b,f]azepine-5-carbonitrile → 5-cyano-10-oxo-10,11-dihydro-5H-dibenz[b,f]-azepine (78880-65-6)

Guidance literature:

With NaClO; sodium sulfate; In dichloromethane; acetone;

upstream raw materials:

2-ethoxy-ethanol

5-cyano-10-nitro-5H-dibenz[b,f]azepine

iron

5-cyanodibenzazepine

Downstream raw materials:

oxcarbazepine

2-(5-oxo-6H-indolo[1,2-a]quinazolin-7-yl)acetic acid

Refernces

• 1、 -. "5-CYANO-10-HYDROXY-10,11-DIHYDRO-5H-DIBENZ[B,F]AZEPINE, THE PROCESSES FOR ITS PREPARATION AND FOR ITS CONVERSION INTO 5-CARBAMOYL-10-OXO-10, 11-DIHYDRO-5H-DIBENZ[B,F]AZEPINE OR INTO 5-CARBAMOYL-5H-DIBENZ[B,F]AZEPINE". . . Retrieved 2008/06/13.
• 2、 -. "Process for the manufacture of 5-carbamoyl-10-oxo-10,11-dihydro-5H-dibenz[b,]azepine". . . Retrieved 2008/06/13.