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3-Bromo-2-Chloro-6-Methyl-5-Nitropyridine
CAS: 856834-95-2 | C6H4BrClN2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
856834-95-2
Molecular Formula:
C6H4BrClN2O2
Molecular Mass:
251.47 g/mol
Names and Synonyms:
3-Bromo-2-Chloro-6-Methyl-5-Nitropyridine
Pyridine, 3-bromo-2-chloro-6-methyl-5-nitro-
2-Picoline, 5-bromo-6-chloro-3-nitro-
3-Bromo-2-chloro-6-methyl-5-nitropyridine
3-Bromo-2-chloro-5-nitro-6-picoline
Identifiers:
SMILES:
Cc1nc(Cl)c(Br)cc1[N+](=O)[O-]
InChI:
InChI=1S/C6H4BrClN2O2/c1-3-5(10(11)12)2-4(7)6(8)9-3/h2H,1H3
Key Properties
Melting Point
93 °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 | 251.47 g/mol | CAS Common Chemistry |
| 251.46699999999998 g/mol | RDKit | |
| 249.914467148 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC(Br)=C(Cl)N=C1C | CAS Common Chemistry |
| InChI | InChI=1S/C6H4BrClN2O2/c1-3-5(10(11)12)2-4(7)6(8)9-3/h2H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WKGHUAZJNBXABN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 93 °C | CAS Common Chemistry |
| Name | 3-Bromo-2-chloro-6-methyl-5-nitropyridine | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 2.714120000000001 | RDKit |
| Molar Refractivity | 48.3384 | RDKit |
