630-72-8

Basic information

• Product Name: trinitroacetonitrile
• Synonyms: trinitroacetonitrile
• CAS NO: 630-72-8
• Molecular Formula: C₂N₄O₆
• Molecular Weight: 176.05
• Mol File: 630-72-8.mol
• Article Data: 3

Chemical Properties

• Melting Point: 41.5°C
• Boiling Point: 152.6°Cat760mmHg
• Flash Point: 46.1°C
• Appearance: /
• Density: 1.6670 (rough estimate)
• Vapor Pressure: 3.46mmHg at 25°C
• Refractive Index: 1.5400 (estimate)
• CAS DataBase Reference: trinitroacetonitrile(CAS DataBase Reference)
• NIST Chemistry Reference: trinitroacetonitrile(630-72-8)
• EPA Substance Registry System: trinitroacetonitrile(630-72-8)

Safety Data

• Hazardous Substances Data: 630-72-8(Hazardous Substances Data)

Usage

Safety Profile

An explosive sensitive to friction, impact, or rapid heating to 220℃. When heated to decomposition it emits toxic fumes of CNand NOx. See also NITRILES and NITRO COMPOUNDS.

InChI:InChI=1/C2N4O6/c3-1-2(4(7)8,5(9)10)6(11)12

Upstream product

• 921-22-2 dinitroacetonitrile 
• 7697-37-2 nitric acid 
• 475-08-1 cyano-nitro-acetic acid amide 
• 7664-93-9 sulfuric acid 
• 5634-51-5 acetylcyanamide 
• 107-91-5 cyanoacetic acid amide 

Downstream Products

• 517-25-9 trinitromethane 
• 52772-83-5 3-nitro-2-(2-nitro-1-phenyl-ethoxy)-5-phenyl-isoxazolidine-3-carbonitrile 
• 52772-82-4 1-Cyano-2-(p-methoxyphenyl)-1.1.3-trinitropropan 
• 61207-09-8 3-nitro-2-(2-nitro-1-p-tolyl-ethoxy)-5-p-tolyl-isoxazolidine-3-carbonitrile 
• 116057-97-7 2-benzyl-4-trinitromethyl-5-phenyl-1,2,3-triazole 
• 116057-96-6 1-benzyl-4-trinitromethyl-5-phenyl-1,2,3-triazole 
• 110621-89-1 3-phenyl-5-trinitromethyl-1,2,4-oxadiazole 
• 119-61-9 benzophenone 
• 123342-26-7 ammonium salt of cyanodinitromethane 
• 110621-90-4 3-(3-nitrophenyl)-5-trinitromethyl-1,2,4-oxadiazole 

Relevant articles and documents

5-(Fluorodinitromethyl)-2H-tetrazole and its tetrazolates - Preparation and Characterization of New High Energy Compounds

5-(Fluorodinitromethyl)-2H-tetrazole (HFDNTz) has been prepared by the cycloaddition reaction of HN3 with F(NO2)2CCN, which in turn was prepared by aqueous fluorination of sodium dinitrocyanomethanide. HFDNTz was converted into the ammonium, silver and tetraphenylphosphonium 5-(fluorodinitromethyl)tetrazolates. While the reaction of trinitroacetonitrile with HBr, followed by the treatment with NaOH, resulted in the formation of sodium dinitrocyanomethanide, the reaction of trinitroacetonitrile with aqueous ammonia produced ammonium dinitrocyanomethanide. Hydrazinium dinitromethanide was obtained from trinitroacetonitrile and hydrazine hydrate. All compounds were fully characterized by multinuclear NMR spectroscopy, IR spectroscopy and X-ray crystal structure determinations. Initial safety testing (impact and friction sensitivity) and thermal stability measurements (DTA) were also carried out.

Energetic high-nitrogen compounds: 5-(trinitromethyl)-2 H -tetrazole and -tetrazolates, preparation, characterization, and conversion into 5-(dinitromethyl)tetrazoles

A convenient access to 5-(trinitromethyl)-2H-tetrazole (HTNTz) has been developed, based on the exhaustive nitration of 1H-tetrazole-5-acetic acid, which was prepared from ethyl cyanoacetate and HN3 in a 1,3-dipolar cycloaddition reaction, followed by basic hydrolysis. HTNTz was converted into the ammonium, guanidinium, rubidium, cesium, copper, and silver 5-(trinitromethyl)-2H-tetrazolates. In addition, the ammonia adducts of the copper and silver salts were isolated. The reaction of HTNTz with hydrazine and hydroxylamine resulted in the formation of hydrazinium 5-(dinitromethyl) tetrazolate and hydroxylammonium 5-(dinitromethyl)-1H-tetrazolate, respectively. Acid treatment of both 5-(dinitromethyl)tetrazolates resulted in the isolation of 5-(dinitromethylene)-4,5-dihydro-1H-tetrazole, which was converted into potassium 5-(dinitromethyl)-1H-tetrazolate by reaction with K2CO 3. All prepared compounds were fully characterized by 1H, 13C, 14N, and 15N NMR spectroscopy and X-ray crystal structure determination. Initial safety testing (impact, friction, and electrostatic sensitivity) and thermal stability measurements (differential thermal analysis, DTA) were also carried out. The 5-(trinitromethyl) and 5-(dinitromethyl)tetrazoles are highly energetic materials that explode upon impact or heating.