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3-Bromo-2-Chloropyridine
CAS: 52200-48-3 | C5H3BrClN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
52200-48-3
Molecular Formula:
C5H3BrClN
Molecular Mass:
192.44 g/mol
Names and Synonyms:
3-Bromo-2-Chloropyridine
Pyridine, 3-bromo-2-chloro-
3-Bromo-2-chloropyridine
2-Chloro-3-bromopyridine
Identifiers:
SMILES:
Clc1ncccc1Br
InChI:
InChI=1S/C5H3BrClN/c6-4-2-1-3-8-5(4)7/h1-3H
Key Properties
Boiling Point
95-97 °C @ Press: 10 Torr
CAS Common Chemistry
Melting Point
53-56 °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 | |
| Boiling Point | 95-97 °C @ Press: 10 Torr | CAS Common Chemistry |
| Canonical SMILES | ClC1=NC=CC=C1Br | CAS Common Chemistry |
| InChI | InChI=1S/C5H3BrClN/c6-4-2-1-3-8-5(4)7/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=HDYNIWBNWMFBDO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 53-56 °C | CAS Common Chemistry |
| Name | 3-Bromo-2-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 | 36.947 | RDKit |
