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Molecule
2-Chloro-3-Nitropyridine
CAS: 5470-18-8 · C5H3ClN2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 5470-18-8
- Molecular Formula
- C5H3ClN2O2
- Molecular Mass
- 158.54 g/mol
Identifiers
CAS Registry Number
5470-18-8
SMILES
O=[N+]([O-])c1cccnc1Cl
InChI Key
UUOLETYDNTVQDY-UHFFFAOYSA-N
InChI
InChI=1S/C5H3ClN2O2/c6-5-4(8(9)10)2-1-3-7-5/h1-3H
Names and Synonyms
- 2-Chloro-3-Nitropyridine Systematic Name
- Pyridine, 2-chloro-3-nitro- Synonym
- 2-Chloro-3-nitropyridine Synonym
- 3-Nitro-2-chloropyridine Synonym
- NSC 26279 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 158.54 g/mol | CAS Common Chemistry |
| 158.54399999999998 g/mol | RDKit | |
| 158.544 g/mol | RDKit | |
| 158.541 g/mol | chempirical lib | |
| Canonical SMILES | O=N(=O)C1=CC=CN=C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C5H3ClN2O2/c6-5-4(8(9)10)2-1-3-7-5/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=UUOLETYDNTVQDY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 108-109 °C | CAS Common Chemistry |
| Name | 2-Chloro-3-nitropyridine | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 56.03 Ų | RDKit |
| 50.66 Ų | chempirical lib | |
| LogP | 1.6432 | RDKit |
| Molar Refractivity | 35.90140000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 157.988305016 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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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.
External Resources
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MW = 158.54 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H3ClN2O2.
