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2-Nitropropane
CAS: 79-46-9 | C3H7NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
79-46-9
Molecular Formula:
C3H7NO2
Molecular Weight:
89.094 g/mol
Names and Synonyms:
2-Nitropropane
Common Name
1-Methylnitroethane
Synonym
NSC 5369
Synonym
Dimethylnitromethane
Synonym
Isonitropropane
Synonym
2-Nitropropane
Synonym
Propane, 2-nitro-
Synonym
Identifiers:
SMILES:
CC(C)[N+](=O)[O-]
InChI:
InChI=1S/C3H7NO2/c1-3(2)4(5)6/h3H,1-2H3
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 | 89.09 g/mol | Legacy Database |
| density | 0.98 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/2-Nitropropane None | Legacy Database |
| cas-boiling-point | 120.3 °C @ Press: 760 Torr None | Legacy Database |
| cas-canonical-smile | O=N(=O)C(C)C None | Legacy Database |
| cas-density | 0.9821 g/cm3 @ Temp: 25 °C None | Legacy Database |
| cas-inchi | InChI=1S/C3H7NO2/c1-3(2)4(5)6/h3H,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=FGLBSLMDCBOPQK-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -93 °C None | Legacy Database |
| cas-name | 2-Nitropropane None | Legacy Database |
| wikipedia-name | 2-Nitropropane None | Legacy Database |
| LogP | 0.6715 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 89.094 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 89.047678464 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 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 | 22.130399999999995 | RDKit |