4-(2-Cyanoethyl)-4-nitroheptanedinitrile

Base Information

• Chemical Name: 4-(2-Cyanoethyl)-4-nitroheptanedinitrile
• CAS No.: 1466-48-4
• Molecular Formula: C10H12N4O2
• Molecular Weight: 220.231
• Hs Code.: 2926909090
• European Community (EC) Number: 215-983-3
• NSC Number: 680512
• UNII: E352DQR73S
• DSSTox Substance ID: DTXSID70163414
• Nikkaji Number: J206.671H
• Wikidata: Q83032310
• Mol file: 1466-48-4.mol

Synonyms:1466-48-4;1,1,1-Tris(2-cyanoethyl)nitromethane;4-(2-Cyanoethyl)-4-nitroheptanedinitrile;Tris(2-cyanoethyl)nitromethane;4-Cyanoethyl-4-nitropimelonitrile;Heptanedinitrile, 4-(2-cyanoethyl)-4-nitro-;NSC680512;E352DQR73S;EINECS 215-983-3;NSC 680512;NSC-680512;AI3-23096;4-(2-Cyanoethyl)-4-nitro-1,7-heptanedinitrile;Propargylmethacrylate;Heptanedinitrile,4-(2-cyanoethyl)-4-nitro-;UNII-E352DQR73S;SCHEMBL1005808;DTXSID70163414;MFCD00013830;STK367065;Tris(2-cyanoethyl)nitromethane, 95%;AKOS003238380;4-(2-cyanoethyl)-4-nitro-pimelonitrile;AS-66059;4-(2-cyanoethyl)-4-nitro-heptanedinitrile;4-(2-Cyanoethyl)-4-nitroheptanedinitrile #;CS-0158406;FT-0616530;E76641;J-008236;4-(2-Cyanoethyl)-4-(hydroxy(oxido)amino)heptanedinitrile;4-(2-Cyanoethyl)-4-nitropimelonitrile, Nitro-tris(2-cyanoethyl)methane;3,3',3″-(Nitromethylidyne)tripropionitrile, 4-(2-Cyanoethyl)-4-nitroheptanedinitrile

Chemical Property of 4-(2-Cyanoethyl)-4-nitroheptanedinitrile

Chemical Property:

• Vapor Pressure: 1.07E-10mmHg at 25°C
• Melting Point: 111-113 °C
• Refractive Index: 1.491
• Boiling Point: 514.6 °C at 760 mmHg
• Flash Point: 265 °C
• PSA: 117.19000
• Density: 1.18 g/cm³
• LogP: 2.43644
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 0
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 220.09602564
• Heavy Atom Count: 16
• Complexity: 333

Purity/Quality:

98%,99%, ^*data from raw suppliers

4-Cyanoethyl-4-nitropimelonitrile ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 20/21/22-36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C(CC(CCC#N)(CCC#N)[N+](=O)[O-])C#N
• Uses: Tris(2-cyanoethyl)nitromethane may be used as starting reagent in the synthesis of 1-azoniatricyclo-(3,3,3,0)-undecane bromide.

Technology Process of 4-(2-Cyanoethyl)-4-nitroheptanedinitrile

There total 6 articles about 4-(2-Cyanoethyl)-4-nitroheptanedinitrile 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: 84.0%

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

Guidance literature:

With potassium hydroxide; tetra(n-butyl)ammonium hydrogensulfate; In 1,4-dioxane; water; at 80 - 85 ℃;

DOI:10.1021/jo00258a033

Reference yield:

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

Guidance literature:

in Gegenwart von alkal.Katalysatoren;

Reference yield:

dinitromethane (625-76-3) + water (7732-18-5) + acrylonitrile (107-13-1,25014-41-9) → tris(2-cyanoethyl)nitromethane (1466-48-4) + 4,4-dinitropimelonitrile (98277-40-8)

Guidance literature:

Reaktion des Kalium-Salzes;

DOI:10.1021/ja01146a073

upstream raw materials:

nitromethane

acrylonitrile

1,4-dioxane

1-nitro-pent-3-en-2-ol

Downstream raw materials:

4-(2-carboxyethyl)-4-nitroheptanedioic acid

1-azoniatricyclo<3.3.3.0>undecane chloride

4-amino-4-<1-(3-hydroxypropyl)>-1,7-heptanediol

4-(3-hydroxypropyl)-4-nitro-heptane-1,7-diol

Refernces

• 1、 Zubarev,Ostrovskii. "Tris[2-(tetrazol-5-yl)ethyl]nitromethane, the first example of a branched polynuclear tetrazole system". . p. 980 - 981. Retrieved 1996.
• 2、 Schaapkens, Xander,van Sluis, Roy N.,Bobylev, Eduard O.,Reek, Joost N. H.,Mooibroek, Tiddo J.. "A Water Soluble Pd2L4 Cage for Selective Binding of Neu5Ac". . p. 13719 - 13724. Retrieved 2021.
• 3、 Zubarev,Gurskaya,Zavodnik,Ostrovskii. "Branched polycyclic tetrazole systems. 1. Synthesis and structure of 2-(5-tetrazolyl)ethyl derivatives of some CH-, OH-, and NH-acids". . p. 1292 - 1298. Retrieved 2007/10/03.