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Molecule
2-Chloro-6-Methoxy-3-Nitropyridine
CAS: 38533-61-8 · C6H5ClN2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 38533-61-8
- Molecular Formula
- C6H5ClN2O3
- Molecular Mass
- 188.57 g/mol
Identifiers
CAS Registry Number
38533-61-8
SMILES
COc1ccc([N+](=O)[O-])c(Cl)n1
InChI Key
DVRGUTNVDGIKTP-UHFFFAOYSA-N
InChI
InChI=1S/C6H5ClN2O3/c1-12-5-3-2-4(9(10)11)6(7)8-5/h2-3H,1H3
Names and Synonyms
- 2-Chloro-6-Methoxy-3-Nitropyridine Synonym
- Pyridine, 2-chloro-6-methoxy-3-nitro- Synonym
- 2-Chloro-6-methoxy-3-nitropyridine Synonym
- 6-Methoxy-3-nitro-2-chloropyridine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 188.57 g/mol | CAS Common Chemistry |
| 188.567 g/mol | chempirical lib | |
| 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 |
| 59.89 Ų | chempirical lib | |
| LogP | 1.6517999999999997 | RDKit |
| 1.6518 | RDKit | |
| Molar Refractivity | 42.45340000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 187.9988697 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
External Resources
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MW = 188.57 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H5ClN2O3.
