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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 Mass:
89.09 g/mol
Names and Synonyms:
2-Nitropropane
Propane, 2-nitro-
2-Nitropropane
Isonitropropane
Dimethylnitromethane
NSC 5369
1-Methylnitroethane
Identifiers:
SMILES:
CC(C)[N+](=O)[O-]
InChI:
InChI=1S/C3H7NO2/c1-3(2)4(5)6/h3H,1-2H3
Key Properties
Boiling Point
120.3 °C @ Press: 760 Torr
CAS Common Chemistry
Melting Point
-93 °C
CAS Common Chemistry
Density
0.98 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 | 89.09 g/mol | CAS Common Chemistry |
| 89.094 g/mol | RDKit | |
| 89.047678464 g/mol | RDKit | |
| Density | 0.98 g/cm³ | CAS Common Chemistry |
| 0.9821 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/2-Nitropropane | CAS Common Chemistry |
| Boiling Point | 120.3 °C @ Press: 760 Torr | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C3H7NO2/c1-3(2)4(5)6/h3H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FGLBSLMDCBOPQK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -93 °C | CAS Common Chemistry |
| Name | 2-Nitropropane | CAS Common Chemistry |
| Heavy Atom Count | 6 | 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 | 0.6715 | RDKit |
| Molar Refractivity | 22.130399999999995 | RDKit |
