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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 Weight:
64.058305334 g/mol
Names and Synonyms:
Nitromethane-D3
Common Name
Trideuteronitromethane
Synonym
Perdeuterionitromethane
Synonym
Perdeuteronitromethane
Synonym
Trideuterionitromethane
Synonym
Nitromethane-d3
Synonym
Methane-d3, nitro-
Synonym
Identifiers:
SMILES:
[2H]C([2H])([2H])[N+](=O)[O-]
InChI:
InChI=1S/CH3NO2/c1-2(3)4/h1H3/i1D3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 64.058305334 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 64.03520857400001 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 4 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 43.14 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -0.1071 | RDKit |
| cas-name | Nitromethane-d3 None | Legacy Database |
| molecular_mass | 64.06 g/mol | Legacy Database |
| density | 1.17 g/cm³ | Legacy Database |
| cas-canonical-smile | O=N(=O)C None | Legacy Database |
| cas-density | 1.1672 g/cm3 @ Temp: 25 °C None | Legacy Database |
| cas-inchi | InChI=1S/CH3NO2/c1-2(3)4/h1H3/i1D3 None | Legacy Database |
| cas-inchi-key | InChIKey=LYGJENNIWJXYER-FIBGUPNXSA-N None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 12.918399999999998 | RDKit |