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Nitromethane-D3
CAS: 13031-32-8 | CH3NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13031-32-8
Molecular Formula:
CH3NO2
Molecular Mass:
64.06 g/mol
Names and Synonyms:
Nitromethane-D3
Methane-d3, nitro-
Nitromethane-d3
Trideuterionitromethane
Perdeuteronitromethane
Perdeuterionitromethane
Trideuteronitromethane
Identifiers:
SMILES:
[2H]C([2H])([2H])[N+](=O)[O-]
InChI:
InChI=1S/CH3NO2/c1-2(3)4/h1H3/i1D3
Key Properties
Density
1.17 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 64.06 g/mol | CAS Common Chemistry |
| 64.058305334 g/mol | RDKit | |
| 64.03520857400001 g/mol | RDKit | |
| Density | 1.17 g/cm³ | CAS Common Chemistry |
| 1.1672 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Canonical SMILES | O=N(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/CH3NO2/c1-2(3)4/h1H3/i1D3 | CAS Common Chemistry |
| InChI Key | InChIKey=LYGJENNIWJXYER-FIBGUPNXSA-N | CAS Common Chemistry |
| Name | Nitromethane-d3 | CAS Common Chemistry |
| Heavy Atom Count | 4 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 43.14 Ų | RDKit |
| LogP | -0.1071 | RDKit |
| Molar Refractivity | 12.918399999999998 | RDKit |
