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2,5-Dichloro-3-Iodopyridine
CAS: 942206-23-7 | C5H2Cl2IN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
942206-23-7
Molecular Formula:
C5H2Cl2IN
Molecular Mass:
273.89 g/mol
Names and Synonyms:
2,5-Dichloro-3-Iodopyridine
Pyridine, 2,5-dichloro-3-iodo-
2,5-Dichloro-3-iodopyridine
Identifiers:
SMILES:
Clc1cnc(Cl)c(I)c1
InChI:
InChI=1S/C5H2Cl2IN/c6-3-1-4(8)5(7)9-2-3/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 | 273.89 g/mol | CAS Common Chemistry |
| 273.88800000000003 g/mol | RDKit | |
| 272.860902424 g/mol | RDKit | |
| Canonical SMILES | ClC1=CN=C(Cl)C(I)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H2Cl2IN/c6-3-1-4(8)5(7)9-2-3/h1-2H | CAS Common Chemistry |
| InChI Key | InChIKey=VYVNSDZZIATDSY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,5-Dichloro-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 | 2.9930000000000003 | RDKit |
| Molar Refractivity | 46.97400000000001 | RDKit |
