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Nitroethane
CAS: 79-24-3 | C2H5NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
79-24-3
Molecular Formula:
C2H5NO2
Molecular Weight:
75.067 g/mol
Names and Synonyms:
Nitroethane
Common Name
NSC 8800
Synonym
Nitroethane
Synonym
Ethane, nitro-
Synonym
Identifiers:
SMILES:
CC[N+](=O)[O-]
InChI:
InChI=1S/C2H5NO2/c1-2-3(4)5/h2H2,1H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 75.07 g/mol | Legacy Database |
| density | 1.04 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Nitroethane None | Legacy Database |
| cas-boiling-point | 114-115 °C None | Legacy Database |
| cas-canonical-smile | O=N(=O)CC None | Legacy Database |
| cas-density | 1.0448 g/cm3 @ Temp: 25 °C None | Legacy Database |
| cas-inchi | InChI=1S/C2H5NO2/c1-2-3(4)5/h2H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=MCSAJNNLRCFZED-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -89.5 °C None | Legacy Database |
| cas-name | Nitroethane None | Legacy Database |
| wikipedia-name | Nitroethane None | Legacy Database |
| LogP | 0.2829999999999999 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 75.067 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 75.0320284 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 5 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 |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 17.5354 | RDKit |