Nitro(2H3)methane

Base Information

• Chemical Name: Nitro(2H3)methane
• CAS No.: 13031-32-8
• Molecular Formula: CD3 N O2
• Molecular Weight: 64.0165
• Hs Code.: 28459000
• European Community (EC) Number: 235-892-2
• DSSTox Substance ID: DTXSID90156449
• Nikkaji Number: J213.705D
• Wikidata: Q83024511
• Mol file: 13031-32-8.mol

Synonyms:Nitromethane-d3;13031-32-8;Nitro(2H3)methane;trideuterio(nitro)methane;Trideuteronitromethane;Methane-d3-, nitro-;CD3NO2;EINECS 235-892-2;MFCD00044214;Nitromethane-d3, 99 atom % D;nitro(?H?)methane;deuterated nitromethane;Methane-d3, nitro-;Trideuterionitromethane;C-D3-N-O2;DTXSID90156449;CHEBI:193045;CS-CE-00853;AKOS015903862;Nitromethane d3;(Trideuteronitromethane);D99421;METHANE-D3, NITRO-(6CI,7CI,8CI,9CI);Nitromethane-d3, >=99 atom % D, contains 1 % (v/v) TMS

Chemical Property of Nitro(2H3)methane

Chemical Property:

• Appearance/Colour: colourless liquid
• Vapor Pressure: 78.6mmHg at 25°C
• Melting Point: -29°C
• Refractive Index: n20/D 1.3795(lit.)
• Boiling Point: 100 °C(lit.)
• Flash Point: 35°C
• PSA: 45.82000
• Density: 1.055g/cm³
• LogP: 0.41610
• Storage Temp.: Flammables area
• Sensitive.: Hygroscopic
• Solubility.: 117g/l
• XLogP3: 0.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 64.035208576
• Heavy Atom Count: 4
• Complexity: 27.5

Purity/Quality:

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

Nitromethane-d3 ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xn
• Statements: 5-10-22-2005/10/22
• Safety Statements: 41

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C[N+](=O)[O-]
• Isomeric SMILES: [2H]C([2H])([2H])[N+](=O)[O-]

Technology Process of Nitro(2H3)methane

There total 5 articles about Nitro(2H3)methane 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:

nitromethane (75-52-5) → nitromethane-d3 (13031-32-8)

Guidance literature:

With deuteriated sodium hydroxide; water-d2; at 110 ℃;

Reference yield:

1,1,1-trideuteromethanol (1849-29-2) → paraformaldehyde-d2 (1664-98-8,43094-80-0) + methane-d3 (676-80-2) + nitromethane-d3 (13031-32-8) + dideuterio-hydroxy-methyl (79825-55-1) + (2H3)-methyl nitrite (63562-23-2) + carbon dioxide (124-38-9,18923-20-1) + D2-nitrosomethanol

Guidance literature:

With nitrogen(II) oxide; Radiolysis;

DOI:10.1021/acs.jpca.7b12235

Reference yield:

nitromethane (75-52-5) → nitromethane-d3 (13031-32-8) + D2-nitromethane (23171-70-2) + deuterio-nitro-methane (23171-70-2)

Guidance literature:

With water-d2; at 100 ℃; for 16h; Title compound not separated from byproducts;

DOI:10.1002/bbpc.19860900411

upstream raw materials:

nitromethane

1,1,1-trideuteromethanol

Refernces

• 1、 Cui, Sunliang,Ito, Naoya,Masuda, Hayato,Park, Kwihwan,Sajiki, Hironao,Teranishi, Wataru,Yamada, Tsuyoshi. "Robust continuous-flow synthesis of deuterium-labeled ￠-nitroalcohols catalyzed by basic anion exchange resin". . p. 1000 - 1006. Retrieved 2020/09/22.
• 2、 Góbi, Sándor,Crandall, Parker B.,Maksyutenko, Pavlo,F?rstel, Marko,Kaiser, Ralf I.. "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". . p. 2329 - 2343. Retrieved 2018/03/21.