Nitromethane-d₃ - ≥99 atom% D , CAS No.13031-32-8

CAS: 13031-32-8 Cat. No.: N102268 Molecular Weight: 64.06 Beilstein Registry Number: 1751076 EC Number: 235-892-2

GRADE & PURITY ≥99 atom% D

Synonyms

MFCD00044214 | nitro(?H?)methane | Methane-d3-, nitro- | Nitro(2H3)methane | DTXSID90156449 | AKOS015903862 | Nitromethane-d3, 99 atom % D | METHANE-D3, NITRO-(6CI,7CI,8CI,9CI) | Nitromethane-d3, >=99 atom % D, contains 1 % (v/v) TMS | Trideuteronitrometh

Storage

Protected from light,Room temperature,Argon charged,Desiccated

Shipped In

Normal

Overview

Nitromethane-d3 is a deuterated derivative of nitromethane. Its pyrolytic decomposition in the absence and presence of nitrogen dioxide have been studied. Molecular structure studies suggest that its molecule is composed of a highly asymetrical top consisting of a heavy planar frame of NO2 (C2v symmetry) and a lighter top of CD3 (C3v symmetry). Rotational constants, high-resolution Fourier transform infrared (FTIR) spectrum and DFT (Density Functional Theory) calculations of nitromethane-d3 have been evaluated. Various physicochemical properties (densities, viscosities, speed of sound and refractive indices) of CD3NO2 have been evaluated in the temperature range of 293K to 308K.

Specifications

Synonyms

MFCD00044214 | nitro(?H?)methane | Methane-d3-, nitro- | Nitro(2H3)methane | DTXSID90156449 | AKOS015903862 | Nitromethane-d3, 99 atom % D | METHANE-D3, NITRO-(6CI, 7CI, 8CI, 9CI) | Nitromethane-d3, >=99 atom % D, contains 1 % (v/v) TMS | Trideuteronitrometh

Specifications & Purity

≥99 atom% D

Storage

Protected from light, Room temperature, Argon charged, Desiccated

Shipped In

Normal

Purity

≥99 atom% D

Names and Identifiers

• Pubchem Sid: 504756911
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504756911
• Canonical Smiles: C[N+](=O)[O-]
• IUPAC Name: trideuterio(nitro)methane
• InChIKey: LYGJENNIWJXYER-FIBGUPNXSA-N
• INCHI: 1S/CH3NO2/c1-2(3)4/h1H3/i1D3
• Isomeric SMILES: [2H]C([2H])([2H])[N+](=O)[O-]
• WGK Germany: 2
• UN Number: 1261
• Molecular Weight: 64.06
• Beilstein: 1751076
• Reaxy-Rn: 1698205
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1698205&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic 1,3-dipolar compounds
    • Class Allyl-type 1,3-dipolar organic compounds
      • Subclass Organic nitro compounds

• Kingdom: Organic compounds
• Superclass: Organic 1,3-dipolar compounds
• Class: Allyl-type 1,3-dipolar organic compounds
• Subclass: Organic nitro compounds
• Intermediate Tree Nodes: Not available
• Direct Parent: C-nitro compounds
• Alternative Parents: Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: C-nitro compound - Propargyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as c-nitro compounds. These are compounds having the nitro group, -NO2 (free valence on nitrogen), which is attached to carbon.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Sensitivity: Light sensitive；Hygroscopic；Moisture sensitive
• Refractive Index: 1.3795
• Flash Point(°F): 95.0 °F
• Flash Point(°C): 35 °C
• Boil Point(°C): 100°C
• Melt Point(°C): -29°C
• Molecular Weight: 64.059 g/mol
• XLogP3: 0.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 64.0352 Da
• Monoisotopic Mass: 64.0352 Da
• Topological Polar Surface Area: 45.800 Ų
• Heavy Atom Count: 4
• Formal Charge: 0
• Complexity: 27.500
• Isotope Atom Count: 3
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1