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Molecule
Nitromethane-D3
CAS: 13031-32-8 · CH3NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13031-32-8
- Molecular Formula
- CH3NO2
- Molecular Mass
- 64.06 g/mol
Identifiers
CAS Registry Number
13031-32-8
SMILES
[2H]C([2H])([2H])[N+](=O)[O-]
InChI Key
LYGJENNIWJXYER-FIBGUPNXSA-N
InChI
InChI=1S/CH3NO2/c1-2(3)4/h1H3/i1D3
Names and Synonyms
- Nitromethane-D3 Common Name
- Methane-d3, nitro- Synonym
- Nitromethane-d3 Synonym
- Trideuterionitromethane Synonym
- Perdeuteronitromethane Synonym
- Perdeuterionitromethane Synonym
- Trideuteronitromethane Synonym
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 | |
| 64.0583 g/mol | RDKit | |
| Density | 1.17 g/cm³ | CAS Common Chemistry |
| 1.1672 g/cm3 @ 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 |
| 0 | RDKit | |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 43.14 Ų | RDKit |
| LogP | -0.1071 | RDKit |
| Molar Refractivity | 12.918399999999998 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 61.04 g/mol | chempirical lib |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
100
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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.
External Resources
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MW = 64.06 g/mol; density = 1.170 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula CH3NO2.
