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2-Chloro-3-Methyl-5-Nitropyridine
CAS: 22280-56-4 | C6H5ClN2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
22280-56-4
Molecular Formula:
C6H5ClN2O2
Molecular Mass:
172.57 g/mol
Names and Synonyms:
2-Chloro-3-Methyl-5-Nitropyridine
Pyridine, 2-chloro-3-methyl-5-nitro-
3-Picoline, 2-chloro-5-nitro-
2-Chloro-3-methyl-5-nitropyridine
2-Chloro-5-nitro-3-picoline
NSC 63887
6-Chloro-5-methyl-3-nitropyridine
Identifiers:
SMILES:
Cc1cc([N+](=O)[O-])cnc1Cl
InChI:
InChI=1S/C6H5ClN2O2/c1-4-2-5(9(10)11)3-8-6(4)7/h2-3H,1H3
Key Properties
Boiling Point
145.5 °C @ Press: 18 Torr
CAS Common Chemistry
Melting Point
47-48 °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 | 172.57 g/mol | CAS Common Chemistry |
| 172.571 g/mol | RDKit | |
| 172.00395508 g/mol | RDKit | |
| 172.568 g/mol | chempirical lib | |
| Boiling Point | 145.5 °C @ Press: 18 Torr | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C1=CN=C(Cl)C(=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H5ClN2O2/c1-4-2-5(9(10)11)3-8-6(4)7/h2-3H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OSIOIGXJUZTWRI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 47-48 °C | CAS Common Chemistry |
| Name | 2-Chloro-3-methyl-5-nitropyridine | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| 4 | chempirical lib | |
| 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 | 1.95162 | RDKit |
| 1.9516 | RDKit | |
| 0.35 | chempirical lib | |
| Molar Refractivity | 40.63840000000002 | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib |
Related Molecules
Other compounds with formula C6H5ClN2O2
Benzenamine, 5-chloro-2-nitro-
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4-Pyrimidinecarboxylic acid, 2-chloro-, methyl ester
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4-Pyridazinecarboxylic Acid, 6-Chloro-, Methyl Ester
CAS: 1093860-48-0
Pyridine, 6-chloro-2-methyl-3-nitro-
CAS: 22280-60-0
Pyridine, 2-chloro-4-methyl-5-nitro-
CAS: 23056-33-9
Pyridine, 2-chloro-4-methyl-3-nitro-
CAS: 23056-39-5
