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2-Chloro-3,5-Dinitropyridine
CAS: 2578-45-2 | C5H2ClN3O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2578-45-2
Molecular Formula:
C5H2ClN3O4
Molecular Mass:
203.54 g/mol
Names and Synonyms:
2-Chloro-3,5-Dinitropyridine
Pyridine, 2-chloro-3,5-dinitro-
2-Chloro-3,5-dinitropyridine
3,5-Dinitro-2-chloropyridine
Identifiers:
SMILES:
O=[N+]([O-])c1cnc(Cl)c([N+](=O)[O-])c1
InChI:
InChI=1S/C5H2ClN3O4/c6-5-4(9(12)13)1-3(2-7-5)8(10)11/h1-2H
Key Properties
Melting Point
64.5 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 203.54 g/mol | CAS Common Chemistry |
| 203.541 g/mol | RDKit | |
| 202.973383224 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CN=C(Cl)C(=C1)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C5H2ClN3O4/c6-5-4(9(12)13)1-3(2-7-5)8(10)11/h1-2H | CAS Common Chemistry |
| InChI Key | InChIKey=QLHVJBXAQWPEDI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 64.5 °C | CAS Common Chemistry |
| Name | 2-Chloro-3,5-dinitropyridine | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 99.17 Ų | RDKit |
| LogP | 1.5514 | RDKit |
| Molar Refractivity | 42.555800000000005 | RDKit |
