Back to Search
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 Mass:
75.07 g/mol
Names and Synonyms:
Nitroethane
Ethane, nitro-
Nitroethane
NSC 8800
Identifiers:
SMILES:
CC[N+](=O)[O-]
InChI:
InChI=1S/C2H5NO2/c1-2-3(4)5/h2H2,1H3
Key Properties
Boiling Point
114-115 °C
CAS Common Chemistry
Melting Point
-89.5 °C
CAS Common Chemistry
Density
1.04 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 | 75.07 g/mol | CAS Common Chemistry |
| 75.067 g/mol | RDKit | |
| 75.0320284 g/mol | RDKit | |
| Density | 1.04 g/cm³ | CAS Common Chemistry |
| 1.0448 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Nitroethane | CAS Common Chemistry |
| Boiling Point | 114-115 °C | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)CC | CAS Common Chemistry |
| InChI | InChI=1S/C2H5NO2/c1-2-3(4)5/h2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MCSAJNNLRCFZED-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -89.5 °C | CAS Common Chemistry |
| Name | Nitroethane | CAS Common Chemistry |
| Heavy Atom Count | 5 | 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 | 0.2829999999999999 | RDKit |
| Molar Refractivity | 17.5354 | RDKit |
