4-Nitrobutanenitrile

Base Information

• Chemical Name: 4-Nitrobutanenitrile
• CAS No.: 58763-41-0
• Molecular Formula: C4H6N2O2
• Molecular Weight: 114.104
• DSSTox Substance ID: DTXSID70476218
• Nikkaji Number: J1.738.620D
• Wikidata: Q82307250
• Mol file: 58763-41-0.mol

Synonyms:4-nitrobutanenitrile;58763-41-0;1-Cyano-3-nitro-propan;SCHEMBL7592980;DTXSID70476218

Chemical Property of 4-Nitrobutanenitrile

Chemical Property:

• PSA: 69.61000
• LogP: 1.09008
• XLogP3: 0.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 114.042927438
• Heavy Atom Count: 8
• Complexity: 118

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C(CC#N)C[N+](=O)[O-]

Technology Process of 4-Nitrobutanenitrile

There total 1 articles about 4-Nitrobutanenitrile 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:

nitromethane (75-52-5) + acrylonitrile (107-13-1,25014-41-9) → 4-nitrobutanenitrile (58763-41-0) + tris(2-cyanoethyl)nitromethane (1466-48-4)

Guidance literature:

in Gegenwart von alkal.Katalysatoren;

Reference yield: 95.2%

4-nitrobutanenitrile (58763-41-0) → 4-aminobutyronitrile (32754-99-7)

Guidance literature:

With 5%-palladium/activated carbon; hydrogen; In methanol; water; at 20 - 25 ℃; for 4h; under 1520.1 - 3040.2 Torr; Solvent; Reagent/catalyst; Temperature; Autoclave;

Reference yield: 34.0%

4-nitrobutanenitrile (58763-41-0) + Cyclohexyl iodide (626-62-0) → C10H16N2O2

Guidance literature:

With (2,9-dimethyl-4,7-diphenyl-1,10-phenantroline)NiBr₂; potassium tert-butylate; diethylzinc; In 1,4-dioxane; tert-butyl methyl ether; at 40 ℃; for 23h; Inert atmosphere; Sealed tube; Glovebox;

DOI:10.1021/jacs.7b04312

upstream raw materials:

nitromethane

acrylonitrile

Downstream raw materials:

succinic acid

4-aminobutyronitrile