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Molecule
5-Iodosalicylaldehyde
CAS: 1761-62-2 · C7H5IO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1761-62-2
- Molecular Formula
- C7H5IO2
- Molecular Mass
- 248.02 g/mol
Identifiers
CAS Registry Number
1761-62-2
SMILES
O=Cc1cc(I)ccc1O
InChI Key
PDFVIWFKGYODKD-UHFFFAOYSA-N
InChI
InChI=1S/C7H5IO2/c8-6-1-2-7(10)5(3-6)4-9/h1-4,10H
Names and Synonyms
- 5-Iodosalicylaldehyde Synonym
- Benzaldehyde, 2-hydroxy-5-iodo- Synonym
- Salicylaldehyde, 5-iodo- Synonym
- 2-Hydroxy-5-iodobenzaldehyde Synonym
- 5-Iodosalicylaldehyde Synonym
- 5-Iodo-2-hydroxybenzaldehyde Synonym
- NSC 74697 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 248.02 g/mol | CAS Common Chemistry |
| 248.019 g/mol | RDKit | |
| Canonical SMILES | O=CC1=CC(I)=CC=C1O | CAS Common Chemistry |
| InChI | InChI=1S/C7H5IO2/c8-6-1-2-7(10)5(3-6)4-9/h1-4,10H | CAS Common Chemistry |
| InChI Key | InChIKey=PDFVIWFKGYODKD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 130 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 5-Iodosalicylaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 1.8093 | RDKit |
| 1.71 | chempirical lib | |
| Molar Refractivity | 46.21130000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 247.9334274 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
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MW = 248.02 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H5IO2.
