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2-Chloro-4-Methyl-3-Nitropyridine
CAS: 23056-39-5 | C6H5ClN2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
23056-39-5
Molecular Formula:
C6H5ClN2O2
Molecular Mass:
172.57 g/mol
Names and Synonyms:
2-Chloro-4-Methyl-3-Nitropyridine
Pyridine, 2-chloro-4-methyl-3-nitro-
4-Picoline, 2-chloro-3-nitro-
2-Chloro-4-methyl-3-nitropyridine
2-Chloro-3-nitro-4-methylpyridine
NSC 402977
Identifiers:
SMILES:
Cc1ccnc(Cl)c1[N+](=O)[O-]
InChI:
InChI=1S/C6H5ClN2O2/c1-4-2-3-8-6(7)5(4)9(10)11/h2-3H,1H3
Key Properties
Melting Point
52-52.9 °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 | |
| Canonical SMILES | O=N(=O)C=1C(Cl)=NC=CC1C | CAS Common Chemistry |
| InChI | InChI=1S/C6H5ClN2O2/c1-4-2-3-8-6(7)5(4)9(10)11/h2-3H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JHARVUVBTAAPLA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 52-52.9 °C | CAS Common Chemistry |
| Name | 2-Chloro-4-methyl-3-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 |
| LogP | 1.95162 | RDKit |
| Molar Refractivity | 40.63840000000001 | RDKit |
