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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 Weight:
91.066 g/mol
Names and Synonyms:
2-Nitroethanol
Synonym
Ethanol, 2-nitro-
Synonym
2-Nitroethanol
Synonym
β-Nitroethanol
Synonym
NSC 16151
Synonym
2-Nitroethan-1-ol
Synonym
Identifiers:
SMILES:
O=[N+]([O-])CCO
InChI:
InChI=1S/C2H5NO3/c4-2-1-3(5)6/h4H,1-2H2
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 91.07 g/mol | Legacy Database |
| density | 1.31 g/cm³ | Legacy Database |
| cas-boiling-point | 194 °C None | Legacy Database |
| cas-canonical-smile | O=N(=O)CCO None | Legacy Database |
| cas-density | 1.309 g/cm3 @ Temp: 13.3 °C None | Legacy Database |
| cas-inchi | InChI=1S/C2H5NO3/c4-2-1-3(5)6/h4H,1-2H2 None | Legacy Database |
| cas-inchi-key | InChIKey=KIPMDPDAFINLIV-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -80 °C None | Legacy Database |
| cas-name | 2-Nitroethanol None | Legacy Database |
| LogP | -0.7446000000000002 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 91.066 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 91.02694302 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 63.370000000000005 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 18.9472 | RDKit |