Back to Search
Molecule
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
Identifiers
CAS Registry Number
69045-79-0
SMILES
Clc1ccc(I)cn1
InChI Key
QWLGCWXSNYKKDO-UHFFFAOYSA-N
InChI
InChI=1S/C5H3ClIN/c6-5-2-1-4(7)3-8-5/h1-3H
Names and Synonyms
- 2-Chloro-5-Iodopyridine Systematic Name
- Pyridine, 2-chloro-5-iodo- Synonym
- 2-Chloro-5-iodopyridine Synonym
- 5-Iodo-2-chloropyridine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 239.44 g/mol | CAS Common Chemistry |
| 239.44299999999998 g/mol | RDKit | |
| 239.443 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 |
| 12.36 Ų | chempirical lib | |
| LogP | 2.339600000000001 | RDKit |
| 2.3396 | RDKit | |
| Molar Refractivity | 41.964000000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 238.899874776 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 239.44 g/mol. Edit any field — others recompute live.
