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Molecule
3-Bromo-2-Chloropyridine
CAS: 52200-48-3 · C5H3BrClN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 52200-48-3
- Molecular Formula
- C5H3BrClN
- Molecular Mass
- 192.44 g/mol
Identifiers
CAS Registry Number
52200-48-3
SMILES
Clc1ncccc1Br
InChI Key
HDYNIWBNWMFBDO-UHFFFAOYSA-N
InChI
InChI=1S/C5H3BrClN/c6-4-2-1-3-8-5(4)7/h1-3H
Names and Synonyms
- 3-Bromo-2-Chloropyridine Systematic Name
- Pyridine, 3-bromo-2-chloro- Synonym
- 3-Bromo-2-chloropyridine Synonym
- 2-Chloro-3-bromopyridine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 192.44 g/mol | CAS Common Chemistry |
| 192.44299999999998 g/mol | RDKit | |
| 192.443 g/mol | RDKit | |
| 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 |
| 12.36 Ų | chempirical lib | |
| LogP | 2.4975000000000005 | RDKit |
| 2.4975 | RDKit | |
| Molar Refractivity | 36.947 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 190.913738876 g/mol | RDKit |
| Boiling Point | 95-97 °C @ 10 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 192.44 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H3BrClN.
