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Molecule
6-Bromo-2-Chloro-3-Iodopyridine
CAS: 1138444-17-3 · C5H2BrClIN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1138444-17-3
- Molecular Formula
- C5H2BrClIN
- Molecular Mass
- 318.34 g/mol
Identifiers
CAS Registry Number
1138444-17-3
SMILES
Clc1nc(Br)ccc1I
InChI Key
LZDHGMJHIXUOIF-UHFFFAOYSA-N
InChI
InChI=1S/C5H2BrClIN/c6-4-2-1-3(8)5(7)9-4/h1-2H
Names and Synonyms
- 6-Bromo-2-Chloro-3-Iodopyridine Synonym
- Pyridine, 6-bromo-2-chloro-3-iodo- Synonym
- 6-Bromo-2-chloro-3-iodopyridine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 318.34 g/mol | CAS Common Chemistry |
| 318.339 g/mol | RDKit | |
| 318.336 g/mol | chempirical lib | |
| Canonical SMILES | ClC=1N=C(Br)C=CC1I | CAS Common Chemistry |
| InChI | InChI=1S/C5H2BrClIN/c6-4-2-1-3(8)5(7)9-4/h1-2H | CAS Common Chemistry |
| InChI Key | InChIKey=LZDHGMJHIXUOIF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 6-Bromo-2-chloro-3-iodopyridine | 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 | 3.1021 | RDKit |
| 2.83 | chempirical lib | |
| Molar Refractivity | 49.664 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 316.810386844 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
100
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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 = 318.34 g/mol. Edit any field — others recompute live.
