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2-Bromo-6-Chloropyridine
CAS: 5140-72-7 | C5H3BrClN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5140-72-7
Molecular Formula:
C5H3BrClN
Molecular Mass:
192.44 g/mol
Names and Synonyms:
2-Bromo-6-Chloropyridine
Pyridine, 2-bromo-6-chloro-
2-Bromo-6-chloropyridine
6-Bromo-2-chloropyridine
Identifiers:
SMILES:
Clc1cccc(Br)n1
InChI:
InChI=1S/C5H3BrClN/c6-4-2-1-3-5(7)8-4/h1-3H
Key Properties
Melting Point
87-88 °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 | 192.44 g/mol | CAS Common Chemistry |
| 192.44299999999998 g/mol | RDKit | |
| 190.913738876 g/mol | RDKit | |
| Canonical SMILES | ClC=1N=C(Br)C=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H3BrClN/c6-4-2-1-3-5(7)8-4/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=JWTZSVLLPKTZJP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 87-88 °C | CAS Common Chemistry |
| Name | 2-Bromo-6-chloropyridine | CAS Common Chemistry |
| Heavy Atom Count | 8 | 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 | 2.4975000000000005 | RDKit |
| Molar Refractivity | 36.94700000000001 | RDKit |
