1,3-Dinitroglycerin

Base Information

• Chemical Name: 1,3-Dinitroglycerin
• CAS No.: 623-87-0
• Molecular Formula: C3H6 N2 O7
• Molecular Weight: 182.09
• Hs Code.: 2920909090
• UNII: 3P3G498O9T
• DSSTox Substance ID: DTXSID90862316
• Wikidata: Q27109100
• Metabolomics Workbench ID: 87197
• ChEMBL ID: CHEMBL1634
• Mol file: 623-87-0.mol

Synonyms:1,2-dinitroglycerol;1,2-glyceryl dinitrate;1,3-dinitroglycerol;dinitroglycerol;glyceryl 1,2-dinitrate;glyceryl 1,3-dinitrate;glyceryl dinitrate;glyceryl-1,2-dinitrate;glyceryl-1,3-dinitrate;propanetriol 1,2-dinitrate;propanetriol 1,3-dinitrate

Chemical Property of 1,3-Dinitroglycerin

Chemical Property:

• Vapor Pressure: 0.477mmHg at 25°C
• Melting Point: 26°C
• Refractive Index: 1.4715 (estimate)
• Boiling Point: 170.2 °C at 760 mmHg
• PKA: 12.46±0.20(Predicted)
• Flash Point: 56.8 °C
• PSA: 130.33000
• Density: 1.594 g/cm³
• LogP: -0.18970
• Storage Temp.: ?20°C
• Water Solubility.: 72.7g/L(20 oC)
• XLogP3: 0.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 182.01750053
• Heavy Atom Count: 12
• Complexity: 141

Purity/Quality:

99%, ^*data from raw suppliers

1,3-Dinitroglycerin solution 1.0?mg/mL in acetonitrile, ampule of 1?mL, certified reference material, Cerilliant? ^*data from reagent suppliers

Safty Information:

• Pictogram(s): F,Xn
• Hazard Codes: F,Xn
• Statements: 11-20/21/22-36
• Safety Statements: 16-36/37

MSDS Files:

SDS file from LookChem

Useful:

• Chemical Classes: Nitrogen Compounds -> Nitrates and Nitrites
• Canonical SMILES: C(C(CO[N+](=O)[O-])O)O[N+](=O)[O-]

Technology Process of 1,3-Dinitroglycerin

There total 6 articles about 1,3-Dinitroglycerin 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: 90.83%

glycerol (56-81-5,25618-55-7,64333-26-2,8013-25-0) → 1,3-bis(nitrooxy)propan-2-ol (623-87-0) + glyceryl 1,2-dinitrate (621-65-8) + glycerin trinitrate (55-63-0,9010-02-0)

Guidance literature:

With sulfuric acid; sulfur trioxide; nitric acid; at 40 - 50 ℃; for 0.00116667 - 0.00238889h;

Reference yield:

glycerol (56-81-5,25618-55-7,64333-26-2,8013-25-0) → 1,3-bis(nitrooxy)propan-2-ol (623-87-0) + glyceryl 1,2-dinitrate (621-65-8) + glycerin trinitrate (55-63-0,9010-02-0) + 1,2-epoxy-3-nitratopropane (6659-62-7,27814-48-8)

Guidance literature:

glycerol; With nitric acid; at 22 ℃; for 0.141833h;

With sodium hydroxide; In water; at 32 ℃; for 0.018h; Temperature; Time; Concentration;

Reference yield:

glycerol (56-81-5,25618-55-7,64333-26-2,8013-25-0) → glyceryl 1-nitrate (624-43-1,158362-44-8,158362-45-9) + 1,3-bis(nitrooxy)propan-2-ol (623-87-0) + glycerin trinitrate (55-63-0,9010-02-0)

Guidance literature:

With nitric acid; silica gel; In dichloromethane; at 17 - 22 ℃; for 0.25h; Product distribution; Mechanism; var. glycerol:nitric acid molar ratios, var. amount of HNO₃ on silica gel;

upstream raw materials:

glycerin trinitrate

glycerol

Downstream raw materials:

(Z)-1,3-bis(nitrooxy)propan-2-yl 2-(5-fluoro-2-methyl-1-(4-(methylsulfonyl)benzylidene)-1H-inden-3-yl)acetate

(Z)-1,3-bis(nitrooxy)propan-2-yl 2-(5-fluoro-2-methyl-1-(4-(methylthio)benzylidene)-1H-inden-3-yl)acetate

(Z)-1,3-bis(nitrooxy)propan-2-yl 2-(5-fluoro-2-methyl-1-(4-(methylsulfinyl)benzylidene)-1H-inden-3-yl)acetate

1,3-dinitrooxy-2-propyl 2-acetoxybenzoate

Refernces

• 1、 -. "METHOD FOR THE PRODUCTION OF LIQUID NITRATE ESTERS". Page/Page column 5-7. . Retrieved 2008/06/13.
• 2、 Pranov, E. A.,Piterkin, R. N.. "NITRATION OF ALCOHOLS ON SILICA GEL WITH NITRIC ACID". . p. 1522 - 1523. Retrieved 2007/10/03.