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Molecule
3-Bromo-2-Chloro-5-Nitropyridine
CAS: 5470-17-7 · C5H2BrClN2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5470-17-7
- Molecular Formula
- C5H2BrClN2O2
- Molecular Mass
- 237.44 g/mol
Identifiers
CAS Registry Number
5470-17-7
SMILES
O=[N+]([O-])c1cnc(Cl)c(Br)c1
InChI Key
PTTQIUHVDDBART-UHFFFAOYSA-N
InChI
InChI=1S/C5H2BrClN2O2/c6-4-1-3(9(10)11)2-8-5(4)7/h1-2H
Names and Synonyms
- 3-Bromo-2-Chloro-5-Nitropyridine Systematic Name
- Pyridine, 3-bromo-2-chloro-5-nitro- Synonym
- 3-Bromo-2-chloro-5-nitropyridine Synonym
- NSC 26278 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 237.44 g/mol | CAS Common Chemistry |
| 237.437 g/mol | chempirical lib | |
| Canonical SMILES | O=N(=O)C1=CN=C(Cl)C(Br)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H2BrClN2O2/c6-4-1-3(9(10)11)2-8-5(4)7/h1-2H | CAS Common Chemistry |
| InChI Key | InChIKey=PTTQIUHVDDBART-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 69.5 °C | CAS Common Chemistry |
| Name | 3-Bromo-2-chloro-5-nitropyridine | 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 | 56.03 Ų | RDKit |
| 50.66 Ų | chempirical lib | |
| LogP | 2.4057000000000004 | RDKit |
| 2.4057 | RDKit | |
| Molar Refractivity | 43.601400000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 235.898817084 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 237.44 g/mol. Edit any field — others recompute live.
