13031-32-8

Basic information

• Product Name: NITROMETHANE-D3
• Synonyms: NITROMETHANE-D3;TRIDEUTERONITROMETHANE;Perdeuteronitromethane;Trideuterionitromethane;trideuterio-nitromethane;trideuterio-nitro-methane;Nitromethanedisotopicpurity;nitro(2H3)methane
• CAS NO: 13031-32-8
• Molecular Formula: CH₃NO₂
• Molecular Weight: 64.06
• EINECS: 235-892-2
• Mol File: 13031-32-8.mol

Chemical Properties

• Melting Point: -29°C
• Boiling Point: 100 °C(lit.)
• Flash Point: 95 °F
• Appearance: Colorless/Liquid
• Density: 1.183 g/mL at 25 °C(lit.)
• Vapor Pressure: 78.6mmHg at 25°C
• Refractive Index: n20/D 1.3795(lit.)
• Storage Temp.: Flammables area
• Solubility: 117g/l
• Explosive Limit: 7.1-63%(V)
• Sensitive: Hygroscopic
• Stability: May detonate if sensitized by amines, alkalies, strong acids, high temperatures or adiabatic compression. The dry alkali or amin
• BRN: 1751076
• CAS DataBase Reference: NITROMETHANE-D3(CAS DataBase Reference)
• NIST Chemistry Reference: NITROMETHANE-D3(13031-32-8)
• EPA Substance Registry System: NITROMETHANE-D3(13031-32-8)

Safety Data

• Hazard Codes: Xn
• Statements: 5-10-22-2005/10/22
• Safety Statements: 41
• RIDADR: UN 1261 3/PG 2
• WGK Germany: 3
• F: 10
• TSCA: Yes
• HazardClass: 3
• PackingGroup: II
• Hazardous Substances Data: 13031-32-8(Hazardous Substances Data)

Usage

Uses

Used in Chemical Research:
Nitromethane-d3 is used as a research compound for studying its molecular structure, pyrolytic decomposition, and various physicochemical properties. The compound's unique structure and properties make it a valuable tool for understanding the behavior of deuterated compounds and their interactions with other molecules.
Used in Analytical Chemistry:
Nitromethane-d3 serves as a valuable reference material in analytical chemistry, particularly in high-resolution Fourier transform infrared (FTIR) spectroscopy and Density Functional Theory (DFT) calculations. Its well-defined molecular structure and properties allow for accurate measurements and comparisons in various analytical techniques.
Used in Environmental Studies:
Nitromethane-d3 can be employed as a tracer compound in environmental studies, helping researchers to track and understand the behavior of nitromethane and its deuterated derivatives in the environment. This can provide insights into the fate and transport of these compounds, as well as their potential impacts on ecosystems and human health.
Used in Industrial Applications:
Nitromethane-d3 may find applications in various industrial processes, where its unique properties can be utilized for specific purposes. For example, its asymmetrical molecular structure and deuterated nature could be beneficial in the development of new materials, catalysts, or chemical processes that require the use of deuterated compounds.

InChI:InChI=1/CH3NO2/c1-2(3)4/h1H3/i1D3

Upstream product

• 75-52-5 nitromethane 
• 1849-29-2 1,1,1-trideuteromethanol 

Downstream Products

• 3767-37-1 pentadeuterio-methylamine 
• 117658-15-8 (E)-[2-(⁽²⁾H₁)-2-nitroethenyl]benzene 
• 1119768-08-9 C₈H₅⁽²⁾H₂NO₂ 
• 95193-24-1 dideuterio-nitro-methyl 
• 7789-20-0 water-d2 
• 79991-93-8 tetraethylammonium (π-cyclopentadienyl)tricyanocobaltate(III) 
• 1085963-18-3 2-nitro-1-phenylethanol-2,2-d₂ 
• 120155-77-3 (2,3,3-d₃)-methyl acrylate 
• 619-55-6 para-methylbenzamide 

Relevant articles and documents

ISOMERIZATIONS OF THE NITROMETHANE RADICAL CATION IN THE GAS PHASE.

The concurrent isomerizations of the nitromethane radical cation to its aci-nitromethane and methylnitrite isomers, respectively, has been established based on metastable ion studies and collision activation mass spectrometry. The energy diagram for the ionized nitromethane/aci-nitromethane tautomeric system has been determined; the aci-nitromethane tautomer was found to be the more stable species by ca. 0. 95 eV. Attempts to generate the neutral gaseous aci-nitromethane tautomer by low pressure pyrolysis are summarized.

Robust continuous-flow synthesis of deuterium-labeled ￠-nitroalcohols catalyzed by basic anion exchange resin

A practical and efficient continuous-flow system was developed for the synthesis of site-selectively deuterium-labeled ￠- nitroalcohols by using the tertiary amine-functionalized basic anion exchange resin, WA30, as a heterogeneous organocatalyst. For this system, WA30 was prepacked in a cartridge under metal-free conditions. The system was operated by pumping a solution of aldehydes or ketones, as electrophiles, and nitroalkanes in a solvent system of deuterium oxide and THF in the catalyst cartridge. Various deuterated ￠-nitroalcohols were obtained in moderate to excellent yields with high deuteration efficiencies. The continuous-flow system was applied in continuous synthesis for at least 72 h without degradation of the heterogeneous organocatalyst activity.

Organocatalytic Nitroaldol Reaction Associated with Deuterium-Labeling

A deuterium-labeling reaction of nitroalkanes in deuterium oxide and the subsequent nitroaldol reaction have been accomplished under basic and organocatalytic conditions to provide the deuterium-labeled β-nitroalcohols in high yields and high deuterium contents. β-Deuterated β-nitroalcohols could be smoothly obtained from the reaction of nitroalkanes and various electrophiles using the easily-removal basic resin WA30. Furthermore, the asymmetric nitroaldol reaction using nitromethane and α-keto esters as electrophiles in the presence of a quinine-derived organocatalyst in deuterium oxide could provide the desired β-deuterated nitroalcohol derivatives with high enantioselectivities. (Figure presented.).

Accessing the Nitromethane (CH3NO2) Potential Energy Surface in Methanol (CH3OH)-Nitrogen Monoxide (NO) Ices Exposed to Ionizing Radiation: An FTIR and PI-ReTOF-MS Investigation

(D3-)Methanol-nitrogen monoxide (CH3OH/CD3OH-NO) ices were exposed to ionizing radiation to facilitate the eventual determination of the CH3NO2 potential energy surface (PES) in the condensed phase. R

PREPARATION METHODS OF METHYL-D3-AMINE AND SALTS THEREOF

Preparation methods of methyl-d3-amine and salts thereof are provided, which contain the following steps: (i) nitromethane is subjected to react with deuterium oxide in the present of bases and phase-transfer catalysts to form nitromethane-d3, which is subsequently subjected to reduction in an inert solvent to form methyl-d3-amine, and optionally, methyl-d3-amine reacts subsequently with acids to form salts of methyl-d3-amine; or (ii) N-(1,1,1-trideuteriomethyl)phthalimide is subjected to react with acids to form salts of methyl-d3-amine. The present methods are easy, high efficient, and low cost.