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Molecule
5-Bromo-2-Iodopyridine
CAS: 223463-13-6 · C5H3BrIN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 223463-13-6
- Molecular Formula
- C5H3BrIN
- Molecular Mass
- 283.89 g/mol
Identifiers
CAS Registry Number
223463-13-6
SMILES
Brc1ccc(I)nc1
InChI Key
HSNBRDZXJMPDGH-UHFFFAOYSA-N
InChI
InChI=1S/C5H3BrIN/c6-4-1-2-5(7)8-3-4/h1-3H
Names and Synonyms
- 5-Bromo-2-Iodopyridine Systematic Name
- Pyridine, 5-bromo-2-iodo- Synonym
- 5-Bromo-2-iodopyridine Synonym
- 2-Iodo-5-bromopyridine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 283.89 g/mol | CAS Common Chemistry |
| 283.89399999999995 g/mol | RDKit | |
| 283.894 g/mol | RDKit | |
| Canonical SMILES | BrC1=CN=C(I)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H3BrIN/c6-4-1-2-5(7)8-3-4/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=HSNBRDZXJMPDGH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 117 °C | CAS Common Chemistry |
| Name | 5-Bromo-2-iodopyridine | 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 | 2.4487000000000005 | RDKit |
| 2.4487 | RDKit | |
| 2.26 | chempirical lib | |
| Molar Refractivity | 44.654 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 282.849359196 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
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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.
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MW = 283.89 g/mol. Edit any field — others recompute live.
