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Molecule
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
Identifiers
CAS Registry Number
23056-39-5
SMILES
Cc1ccnc(Cl)c1[N+](=O)[O-]
InChI Key
JHARVUVBTAAPLA-UHFFFAOYSA-N
InChI
InChI=1S/C6H5ClN2O2/c1-4-2-3-8-6(7)5(4)9(10)11/h2-3H,1H3
Names and Synonyms
- 2-Chloro-4-Methyl-3-Nitropyridine Systematic Name
- Pyridine, 2-chloro-4-methyl-3-nitro- Synonym
- 4-Picoline, 2-chloro-3-nitro- Synonym
- 2-Chloro-4-methyl-3-nitropyridine Synonym
- 2-Chloro-3-nitro-4-methylpyridine Synonym
- NSC 402977 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 172.57 g/mol | CAS Common Chemistry |
| 172.571 g/mol | RDKit | |
| 172.568 g/mol | chempirical lib | |
| 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 |
| 50.66 Ų | chempirical lib | |
| LogP | 1.95162 | RDKit |
| 1.9516 | RDKit | |
| Molar Refractivity | 40.63840000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 172.00395508 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 = 172.57 g/mol. Edit any field — others recompute live.
Related
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