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Molecule
1-Nitropropane
CAS: 108-03-2 · C3H7NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 108-03-2
- Molecular Formula
- C3H7NO2
- Molecular Mass
- 89.09 g/mol
Identifiers
CAS Registry Number
108-03-2
SMILES
CCC[N+](=O)[O-]
InChI Key
JSZOAYXJRCEYSX-UHFFFAOYSA-N
InChI
InChI=1S/C3H7NO2/c1-2-3-4(5)6/h2-3H2,1H3
Names and Synonyms
- 1-Nitropropane Systematic Name
- Propane, 1-nitro- Synonym
- 1-Nitropropane Synonym
- NSC 6363 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Canonical SMILES | O=N(=O)CCC | CAS Common Chemistry |
| Molecular Mass | 89.09 g/mol | CAS Common Chemistry |
| 89.09399999999998 g/mol | RDKit | |
| 89.094 g/mol | RDKit | |
| Density | 0.99 g/cm³ | CAS Common Chemistry |
| 0.9934 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/1-Nitropropane | CAS Common Chemistry |
| InChI | InChI=1S/C3H7NO2/c1-2-3-4(5)6/h2-3H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JSZOAYXJRCEYSX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -108 °C | CAS Common Chemistry |
| Name | 1-Nitropropane | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 43.14 Ų | RDKit |
| LogP | 0.6731 | RDKit |
| Molar Refractivity | 22.152399999999997 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 89.047678464 g/mol | RDKit |
| Boiling Point | 131.6 °C @ 760 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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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.
External Resources
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MW = 89.09 g/mol; density = 0.990 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H7NO2.
