151963
Nitromethane-d3
99 atom % D
Synonym(s):
Trideuteronitromethane
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About This Item
Linear Formula:
CD3NO2
CAS Number:
Molecular Weight:
64.06
UNSPSC Code:
12142201
NACRES:
NA.21
PubChem Substance ID:
EC Number:
235-892-2
Beilstein/REAXYS Number:
1751076
MDL number:
Isotopic purity:
99 atom % D
Assay:
99% (CP)
Mass shift:
M+3
Form:
liquid
isotopic purity
99 atom % D
Quality Level
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
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).
Other Notes
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Warning
Hazard Classifications
Acute Tox. 4 Inhalation - Acute Tox. 4 Oral - Carc. 2 - Flam. Liq. 3 - Repr. 2
Storage Class
4.1A - Other explosive hazardous materials
wgk
WGK 2
flash_point_f
95.0 °F - closed cup
flash_point_c
35 °C - closed cup
Regulatory Information
危险化学品
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Related Content
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)
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)
Global Trade Item Number
| SKU | GTIN |
|---|---|
| 151963-5X10G-N | 04061837649189 |
| 151963-10X1ML | 04061833692035 |
| 151963-5G | 04061838740045 |
| 151963-5X10G-NA | 04061837649196 |
| 151963-25G | 04061838740038 |
| 151963-10G | 04061837649172 |