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

CAS: 13031-32-8 Cat. No.: N102268 분자식: CD₃NO₂ 분자량: 64.06 Beilstein Registry Number: 1751076 EC 번호: 235-892-2

등급 & 순도 ≥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

개요

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.

사양

동의어

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

사양 및 순도

≥99 atom% D

보관 조건

Protected from light,Room temperature,Argon charged,Desiccated

배송

Normal

순수함

≥99 atom% D

이름과 식별자

Pubchem Sid

504756911

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504756911

정식 스마일

C[N+](=O)[O-]

IUPAC Name

trideuterio(nitro)methane

InChIKey

LYGJENNIWJXYER-FIBGUPNXSA-N

INCHI

1S/CH3NO2/c1-2(3)4/h1H3/i1D3

이성체 SMILES

[2H]C([2H])([2H])[N+](=O)[O-]

WGK 독일

2

UN 번호

1261

분자량

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
    • 분류 Allyl-type 1,3-dipolar organic compounds
      • Subclass Organic nitro compounds

• Kingdom: Organic compounds
• Superclass: Organic 1,3-dipolar compounds
• 분류: 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
• 설명: 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

화학 및 물리적 특성

• 감도: Light sensitive；Hygroscopic；Moisture sensitive
• 굴절률: 1.3795
• 발화점(°F): 95.0 °F
• 발화점(°C): 35 °C
• 끓는점(°C): 100°C
• 녹는점(°C): -29°C
• 분자량: 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