Back to Search
2-Nitroethanol
CAS: 625-48-9 | C2H5NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
625-48-9
Molecular Formula:
C2H5NO3
Molecular Mass:
91.07 g/mol
Names and Synonyms:
2-Nitroethanol
Ethanol, 2-nitro-
2-Nitroethanol
β-Nitroethanol
NSC 16151
2-Nitroethan-1-ol
Identifiers:
SMILES:
O=[N+]([O-])CCO
InChI:
InChI=1S/C2H5NO3/c4-2-1-3(5)6/h4H,1-2H2
Key Properties
Boiling Point
194 °C
CAS Common Chemistry
Melting Point
-80 °C
CAS Common Chemistry
Density
1.31 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 | 91.07 g/mol | CAS Common Chemistry |
| 91.066 g/mol | RDKit | |
| 91.02694302 g/mol | RDKit | |
| Density | 1.31 g/cm³ | CAS Common Chemistry |
| 1.309 g/cm3 @ Temp: 13.3 °C | CAS Common Chemistry | |
| Boiling Point | 194 °C | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)CCO | CAS Common Chemistry |
| InChI | InChI=1S/C2H5NO3/c4-2-1-3(5)6/h4H,1-2H2 | CAS Common Chemistry |
| InChI Key | InChIKey=KIPMDPDAFINLIV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -80 °C | CAS Common Chemistry |
| Name | 2-Nitroethanol | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 63.370000000000005 Ų | RDKit |
| LogP | -0.7446000000000002 | RDKit |
| Molar Refractivity | 18.9472 | RDKit |
