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2-Chloro-6-Methoxy-3-Nitropyridine
CAS: 38533-61-8 | C6H5ClN2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
38533-61-8
Molecular Formula:
C6H5ClN2O3
Molecular Mass:
188.57 g/mol
Names and Synonyms:
2-Chloro-6-Methoxy-3-Nitropyridine
Pyridine, 2-chloro-6-methoxy-3-nitro-
2-Chloro-6-methoxy-3-nitropyridine
6-Methoxy-3-nitro-2-chloropyridine
Identifiers:
SMILES:
COc1ccc([N+](=O)[O-])c(Cl)n1
InChI:
InChI=1S/C6H5ClN2O3/c1-12-5-3-2-4(9(10)11)6(7)8-5/h2-3H,1H3
Key Properties
Melting Point
78-80 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 |
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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 | 188.57 g/mol | CAS Common Chemistry |
| 187.9988697 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C=1C=CC(=NC1Cl)OC | CAS Common Chemistry |
| InChI | InChI=1S/C6H5ClN2O3/c1-12-5-3-2-4(9(10)11)6(7)8-5/h2-3H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DVRGUTNVDGIKTP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 78-80 °C | CAS Common Chemistry |
| Name | 2-Chloro-6-methoxy-3-nitropyridine | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 65.26 Ų | RDKit |
| LogP | 1.6517999999999997 | RDKit |
| Molar Refractivity | 42.45340000000001 | RDKit |
