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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
Names and Synonyms:
6-Bromo-2-Chloro-3-Iodopyridine
Pyridine, 6-bromo-2-chloro-3-iodo-
6-Bromo-2-chloro-3-iodopyridine
Identifiers:
SMILES:
Clc1nc(Br)ccc1I
InChI:
InChI=1S/C5H2BrClIN/c6-4-2-1-3(8)5(7)9-4/h1-2H
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 | 318.34 g/mol | CAS Common Chemistry |
| 318.339 g/mol | RDKit | |
| 316.810386844 g/mol | RDKit | |
| 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 |
| LogP | 3.1021 | RDKit |
| Molar Refractivity | 49.664 | RDKit |
