CID 2757728

Base Information

• Chemical Name: CID 2757728
• CAS No.: 78583-88-7
• Molecular Formula: C9H5ClN2O2
• Molecular Weight: 208.604
• DSSTox Substance ID: DTXSID50374021
• Mol file: 78583-88-7.mol

Synonyms:3-chloro-3-(4-nitrophenyl)prop-2-enenitrile;78583-88-7;DTXSID50374021;AKOS034467319

Chemical Property of CID 2757728

Chemical Property:

• Vapor Pressure: 0.000101mmHg at 25°C
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 208.0039551
• Heavy Atom Count: 14
• Complexity: 292

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1C(=CC#N)Cl)[N+](=O)[O-]

Technology Process of CID 2757728

There total 4 articles about CID 2757728 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:

β-Chlor-p-nitro-zimtaldehyd (2888-10-0) → (E)-3-Chloro-3-(4-nitro-phenyl)-acrylonitrile (78583-88-7)

Guidance literature:

With ammonium hydroxide; iodine; In dichloromethane; water; at 20 ℃; for 0.75h;

DOI:10.1080/00397911.2021.1910846

Reference yield:

N,N-dimethyl-formamide (68-12-2,33513-42-7) + (4-nitrophenyl)ethanone (100-19-6) → (E)-3-Chloro-3-(4-nitro-phenyl)-acrylonitrile (78583-88-7)

Guidance literature:

With hydroxylamine hydrochloride; trichlorophosphate; Yield given. Multistep reaction; 1) 30 min, RT, 2) 30 min, 200 deg C;

Reference yield:

(4-nitrophenyl)ethanone (100-19-6) → (E)-3-Chloro-3-(4-nitro-phenyl)-acrylonitrile (78583-88-7)

Guidance literature:

(4-nitrophenyl)ethanone; With N,N-dimethyl-formamide; trichlorophosphate; In N,N-dimethyl-formamide;

With hydroxylamine hydrochloride;

DOI:10.1021/acs.jmedchem.8b01391

upstream raw materials:

N,N-dimethyl-formamide

(4-nitrophenyl)ethanone

C₉H₇ClN₂O₃

β-Chlor-p-nitro-zimtaldehyd

Downstream raw materials:

3-amino-5-(4-nitrophenyl)-2-selenophenecarbonitrile

(4-Nitrobenzoyl)acetonitrile

ethyl 3-amino-5-(4-nitrophenyl)thiophene-2-carboxylate

2-(4-nitrophenyl)-6,7,8,9-tetrahydrothieno[3',2':4,5]pyrimido[1,2-a]azepin-11(5H)-one