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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
Names and Synonyms:
5-Iodosalicylaldehyde
Benzaldehyde, 2-hydroxy-5-iodo-
Salicylaldehyde, 5-iodo-
2-Hydroxy-5-iodobenzaldehyde
5-Iodosalicylaldehyde
5-Iodo-2-hydroxybenzaldehyde
NSC 74697
Identifiers:
SMILES:
O=Cc1cc(I)ccc1O
InChI:
InChI=1S/C7H5IO2/c8-6-1-2-7(10)5(3-6)4-9/h1-4,10H
Key Properties
Melting Point
130 °C @ Solvent: Ethanol
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 | 248.02 g/mol | CAS Common Chemistry |
| 248.019 g/mol | RDKit | |
| 247.9334274 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 |
| Molar Refractivity | 46.21130000000001 | RDKit |
