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2-Chloro-4-Nitropyridine N-Oxide
CAS: 14432-16-7 | C5H3ClN2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
14432-16-7
Molecular Formula:
C5H3ClN2O3
Molecular Mass:
174.54 g/mol
Names and Synonyms:
2-Chloro-4-Nitropyridine N-Oxide
Pyridine, 2-chloro-4-nitro-, 1-oxide
2-Chloro-4-nitropyridine N-oxide
NSC 527701
2-Chloro-4-nitropyridine 1-oxide
2-Chloro-4-nitropyridin-1-ium-1-olate
2-Chloro-4-nitro-1-oxidopyridin-1-ium
Identifiers:
SMILES:
O=[N+]([O-])c1cc[n+]([O-])c(Cl)c1
InChI:
InChI=1S/C5H3ClN2O3/c6-5-3-4(8(10)11)1-2-7(5)9/h1-3H
Key Properties
Melting Point
140-143 °C @ Solvent: Acetone
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 | 174.54 g/mol | CAS Common Chemistry |
| 174.543 g/mol | RDKit | |
| 173.983219636 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC=N(=O)C(Cl)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H3ClN2O3/c6-5-3-4(8(10)11)1-2-7(5)9/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=YSTCMHHKDOVZDA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 140-143 °C @ Solvent: Acetone | CAS Common Chemistry |
| Name | 2-Chloro-4-nitropyridine N-oxide | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 70.08 Ų | RDKit |
| LogP | 0.8815999999999999 | RDKit |
| Molar Refractivity | 37.06640000000001 | RDKit |
