Back to Search
2-Chloro-5-Iodopyridine
CAS: 69045-79-0 | C5H3ClIN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
69045-79-0
Molecular Formula:
C5H3ClIN
Molecular Mass:
239.44 g/mol
Names and Synonyms:
2-Chloro-5-Iodopyridine
Pyridine, 2-chloro-5-iodo-
2-Chloro-5-iodopyridine
5-Iodo-2-chloropyridine
Identifiers:
SMILES:
Clc1ccc(I)cn1
InChI:
InChI=1S/C5H3ClIN/c6-5-2-1-4(7)3-8-5/h1-3H
Key Properties
Melting Point
99 °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 | 239.44 g/mol | CAS Common Chemistry |
| 239.44299999999998 g/mol | RDKit | |
| 238.899874776 g/mol | RDKit | |
| Canonical SMILES | ClC1=NC=C(I)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H3ClIN/c6-5-2-1-4(7)3-8-5/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=QWLGCWXSNYKKDO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 99 °C | CAS Common Chemistry |
| Name | 2-Chloro-5-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 | 2.339600000000001 | RDKit |
| Molar Refractivity | 41.964000000000006 | RDKit |
