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Molecule
4-Chloro-3-Nitropyridine
CAS: 13091-23-1 · C5H3ClN2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13091-23-1
- Molecular Formula
- C5H3ClN2O2
- Molecular Mass
- 158.54 g/mol
Identifiers
CAS Registry Number
13091-23-1
SMILES
O=[N+]([O-])c1cnccc1Cl
InChI Key
JOTRPRKONYTVBV-UHFFFAOYSA-N
InChI
InChI=1S/C5H3ClN2O2/c6-4-1-2-7-3-5(4)8(9)10/h1-3H
Names and Synonyms
- 4-Chloro-3-Nitropyridine Systematic Name
- Pyridine, 4-chloro-3-nitro- Synonym
- 4-Chloro-3-nitropyridine Synonym
- 3-Nitro-4-chloropyridine 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)C=1C=NC=CC1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C5H3ClN2O2/c6-4-1-2-7-3-5(4)8(9)10/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=JOTRPRKONYTVBV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 45 °C | CAS Common Chemistry |
| Name | 4-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 |
| Boiling Point | 95 °C @ 5 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
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.
