1,1-Dinitrocyclohexane

Base Information

• Chemical Name: 1,1-Dinitrocyclohexane
• CAS No.: 4028-15-3
• Molecular Formula: C6H10 N2 O4
• Molecular Weight: 174.156
• European Community (EC) Number: 659-875-8
• DSSTox Substance ID: DTXSID4075241
• Nikkaji Number: J1.161.827H
• Wikidata: Q82003248
• Mol file: 4028-15-3.mol

Synonyms:1,1-Dinitrocyclohexane;Cyclohexane, 1,1-dinitro-;4028-15-3;SCHEMBL3289507;DTXSID4075241;LS-56800

Chemical Property of 1,1-Dinitrocyclohexane

Chemical Property:

• Vapor Pressure: 0.00075mmHg at 25°C
• Melting Point: 36°C
• Refractive Index: 1.5010 (estimate)
• Boiling Point: 306.9°Cat760mmHg
• Flash Point: 152.8°C
• PSA: 91.64000
• Density: 1.29g/cm³
• LogP: 2.24660
• XLogP3: 1.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 174.06405680
• Heavy Atom Count: 12
• Complexity: 183

Purity/Quality:

99% ^*data from raw suppliers

1,1-DINITROCYCLOHEXANE Aldrich ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CCC(CC1)([N+](=O)[O-])[N+](=O)[O-]

Technology Process of 1,1-Dinitrocyclohexane

There total 12 articles about 1,1-Dinitrocyclohexane 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: 88.0%

1-nitrocyclohexane (1122-60-7) → 1,1-dinitrocyclohexane (4028-15-3)

Guidance literature:

With sodium hydroxide; sodium persulfate; potassium hexacyanoferrate(III); sodium nitrite; In 1,4-dioxane; water; at 25 ℃; for 1h;

DOI:10.1021/jo00210a600

Reference yield: 84.0%

gem-nitrosocyclohexane pseudonitrol (14296-14-1) → 1,1-dinitrocyclohexane (4028-15-3)

Guidance literature:

With dinitrogen pentoxide; In chloroform;

Reference yield: 3.0%

gem-nitrosocyclohexane pseudonitrol (14296-14-1) → Adipic acid (124-04-9) + 1,1-dinitrocyclohexane (4028-15-3)

Guidance literature:

With nitric acid; In chloroform;

upstream raw materials:

cyclohexane

gem-nitrosocyclohexane pseudonitrol

1-nitrocyclohexane

1-bromo-1-nitrocyclohexane

Downstream raw materials:

4-Cyclohexylidene-pentanenitrile

(1-Methoxymethyl-propylidene)-cyclohexane

1-nitrocyclohexene

cyclohexanone

Refernces

• 1、 Moiseev,Nafikov,Makarova. "Transformations of Cyclohexanone Oxime into gem-Dinitrocyclohexane". . p. 607 - 608. Retrieved 2007/10/03.
• 2、 Garver, Lee C.,Grakauskas, V.,Baum, Kurt. "Catalyzed Oxidative Nitration of Nitronate Salts". . p. 1699 - 1702. Retrieved 2007/10/02.