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5-Bromo-2-Iodopyridine
CAS: 223463-13-6 | C5H3BrIN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
223463-13-6
Molecular Formula:
C5H3BrIN
Molecular Mass:
283.89 g/mol
Names and Synonyms:
5-Bromo-2-Iodopyridine
Pyridine, 5-bromo-2-iodo-
5-Bromo-2-iodopyridine
2-Iodo-5-bromopyridine
Identifiers:
SMILES:
Brc1ccc(I)nc1
InChI:
InChI=1S/C5H3BrIN/c6-4-1-2-5(7)8-3-4/h1-3H
Key Properties
Melting Point
117 °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 | 283.89 g/mol | CAS Common Chemistry |
| 283.89399999999995 g/mol | RDKit | |
| 282.849359196 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 |
| LogP | 2.4487000000000005 | RDKit |
| Molar Refractivity | 44.654 | RDKit |
