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3-Bromo-2-Chloro-4-Methylpyridine
CAS: 55404-31-4 | C6H5BrClN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
55404-31-4
Molecular Formula:
C6H5BrClN
Molecular Mass:
206.47 g/mol
Names and Synonyms:
3-Bromo-2-Chloro-4-Methylpyridine
Pyridine, 3-bromo-2-chloro-4-methyl-
3-Bromo-2-chloro-4-methylpyridine
3-Bromo-2-chloro-4-picoline
Identifiers:
SMILES:
Cc1ccnc(Cl)c1Br
InChI:
InChI=1S/C6H5BrClN/c1-4-2-3-9-6(8)5(4)7/h2-3H,1H3
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 | 206.47 g/mol | CAS Common Chemistry |
| 204.92938894 g/mol | RDKit | |
| Canonical SMILES | ClC1=NC=CC(=C1Br)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H5BrClN/c1-4-2-3-9-6(8)5(4)7/h2-3H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QPFHYDFGKXHWIN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Bromo-2-chloro-4-methylpyridine | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 12.89 Ų | RDKit |
| LogP | 2.8059200000000004 | RDKit |
| Molar Refractivity | 41.68400000000001 | RDKit |
