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Sigma-Aldrich

Nitromethane-d3

99 atom % D

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Synonym(s):
Trideuteronitromethane
Linear Formula:
CD3NO2
CAS Number:
13031-32-8
Molecular Weight:
64.06
Beilstein:
1751076
EC Number:
235-892-2
MDL number:
MFCD00044214
UNSPSC Code:
12142201
PubChem Substance ID:
24849185
NACRES:
NA.21

isotopic purity

99 atom % D

Quality Level

100

Assay

99% (CP)

form

liquid

expl. lim.

7.1-63 % (lit.)

technique(s)

NMR: suitable

impurities

≤0.1000% water
water

refractive index

n20/D 1.3795 (lit.)

bp

100 °C (lit.)

mp

-29 °C (lit.)

density

1.183 g/mL at 25 °C (lit.)

mass shift

M+3

SMILES string

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

InChI

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

InChI key

LYGJENNIWJXYER-FIBGUPNXSA-N

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General description

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.

Application


  • Asymmetric transformation of a double-stranded, dicopper(I) helicate containing achiral bis(bidentate) Schiff bases.: This study used Nitromethane-d₃ to investigate the asymmetric transformation in dicopper(I) helicates, providing insights into chiral synthesis and coordination chemistry applications (Habermehl et al., 2006).

  • Reversing a rotaxane recognition motif: threading oligoethylene glycol derivatives through a dicationic cyclophane.: The research employed Nitromethane-d₃ in the synthesis and study of rotaxanes, focusing on molecular recognition and self-assembly processes important for developing advanced materials and nanotechnology (Chiu and Stoddart, 2002).

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Description
Pricing

Signal Word

Warning

Hazard Classifications

Acute Tox. 4 Inhalation - Acute Tox. 4 Oral - Carc. 2 - Flam. Liq. 3 - Repr. 2

WGK

WGK 2

Flash Point(F)

95.0 °F

Flash Point(C)

35 °C

Regulatory Information

危险化学品

Certificates of Analysis (COA)

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DFT molecular structure and initial assignment for the FTIR spectrum of ?7 band of nitromethane-D3.
Pal C and Kshirsagar RJ.
Indian J. Phys., 84(8), 929-937 (2010)
Pyrolysis of nitromethane-d3.
Crawforth CG and Waddington DJ.
The Journal of Physical Chemistry, 74(4), 2793-2796 (1970)
Isotope effects on selected physicochemical properties of nitromethane and 1-pentanol.
Makowska A and Szydlowski J.
Nukleonika, 51, 81-85 (2006)

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