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4-Ethoxy-3-Nitropyridine
CAS: 1796-84-5 | C7H8N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1796-84-5
Molecular Formula:
C7H8N2O3
Molecular Mass:
168.15 g/mol
Names and Synonyms:
4-Ethoxy-3-Nitropyridine
Pyridine, 4-ethoxy-3-nitro-
4-Ethoxy-3-nitropyridine
3-Nitro-4-ethoxypyridine
NSC 611545
Identifiers:
SMILES:
CCOc1ccncc1[N+](=O)[O-]
InChI:
InChI=1S/C7H8N2O3/c1-2-12-7-3-4-8-5-6(7)9(10)11/h3-5H,2H2,1H3
Key Properties
Melting Point
49-50 °C
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 | 168.15 g/mol | CAS Common Chemistry |
| 168.15199999999996 g/mol | RDKit | |
| 168.053492116 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C=1C=NC=CC1OCC | CAS Common Chemistry |
| InChI | InChI=1S/C7H8N2O3/c1-2-12-7-3-4-8-5-6(7)9(10)11/h3-5H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ABOSMHRLVUWEMT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 49-50 °C | CAS Common Chemistry |
| Name | 4-Ethoxy-3-nitropyridine | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 65.26 Ų | RDKit |
| LogP | 1.3884999999999998 | RDKit |
| Molar Refractivity | 42.060400000000016 | RDKit |
