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2-Bromo-4-Methyl-5-Nitropyridine
CAS: 23056-47-5 | C6H5BrN2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
23056-47-5
Molecular Formula:
C6H5BrN2O2
Molecular Mass:
217.02 g/mol
Names and Synonyms:
2-Bromo-4-Methyl-5-Nitropyridine
Pyridine, 2-bromo-4-methyl-5-nitro-
4-Picoline, 2-bromo-5-nitro-
2-Bromo-4-methyl-5-nitropyridine
NSC 403724
Identifiers:
SMILES:
Cc1cc(Br)ncc1[N+](=O)[O-]
InChI:
InChI=1S/C6H5BrN2O2/c1-4-2-6(7)8-3-5(4)9(10)11/h2-3H,1H3
Key Properties
Melting Point
180-181 °C @ Solvent: Ethanol
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 | 217.02 g/mol | CAS Common Chemistry |
| 217.02200000000002 g/mol | RDKit | |
| 215.9534395 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CN=C(Br)C=C1C | CAS Common Chemistry |
| InChI | InChI=1S/C6H5BrN2O2/c1-4-2-6(7)8-3-5(4)9(10)11/h2-3H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OSYUAHGEDKTDOX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 180-181 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 2-Bromo-4-methyl-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 |
| LogP | 2.06072 | RDKit |
| Molar Refractivity | 43.32840000000001 | RDKit |
