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Molecule
3,6-Dibromo-2-Chloropyridine
CAS: 942206-18-0 · C5H2Br2ClN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 942206-18-0
- Molecular Formula
- C5H2Br2ClN
- Molecular Mass
- 271.34 g/mol
Identifiers
CAS Registry Number
942206-18-0
SMILES
Clc1nc(Br)ccc1Br
InChI Key
CVZSNXGMWIGPBF-UHFFFAOYSA-N
InChI
InChI=1S/C5H2Br2ClN/c6-3-1-2-4(7)9-5(3)8/h1-2H
Names and Synonyms
- 3,6-Dibromo-2-Chloropyridine Synonym
- Pyridine, 3,6-dibromo-2-chloro- Synonym
- 3,6-Dibromo-2-chloropyridine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 271.34 g/mol | CAS Common Chemistry |
| 271.339 g/mol | RDKit | |
| 271.336 g/mol | chempirical lib | |
| Canonical SMILES | ClC=1N=C(Br)C=CC1Br | CAS Common Chemistry |
| InChI | InChI=1S/C5H2Br2ClN/c6-3-1-2-4(7)9-5(3)8/h1-2H | CAS Common Chemistry |
| InChI Key | InChIKey=CVZSNXGMWIGPBF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3,6-Dibromo-2-chloropyridine | 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 |
| 12.36 Ų | chempirical lib | |
| LogP | 3.26 | RDKit |
| Molar Refractivity | 44.647000000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 268.82425094399997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 271.34 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H2Br2ClN.
