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3,5-Diiodosalicylaldehyde
CAS: 2631-77-8 | C7H4I2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2631-77-8
Molecular Formula:
C7H4I2O2
Molecular Mass:
373.92 g/mol
Names and Synonyms:
3,5-Diiodosalicylaldehyde
Benzaldehyde, 2-hydroxy-3,5-diiodo-
Salicylaldehyde, 3,5-diiodo-
2-Hydroxy-3,5-diiodobenzaldehyde
3,5-Diiodosalicylaldehyde
3,5-Diiodo-2-hydroxybenzaldehyde
3,5-Iodosalicylaldehyde
Identifiers:
SMILES:
O=Cc1cc(I)cc(I)c1O
InChI:
InChI=1S/C7H4I2O2/c8-5-1-4(3-10)7(11)6(9)2-5/h1-3,11H
Key Properties
Melting Point
108 °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 | 373.92 g/mol | CAS Common Chemistry |
| 373.915 g/mol | RDKit | |
| 373.830075368 g/mol | RDKit | |
| Canonical SMILES | O=CC=1C=C(I)C=C(I)C1O | CAS Common Chemistry |
| InChI | InChI=1S/C7H4I2O2/c8-5-1-4(3-10)7(11)6(9)2-5/h1-3,11H | CAS Common Chemistry |
| InChI Key | InChIKey=MYWSBJKVOUZCIA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 108 °C | CAS Common Chemistry |
| Name | 3,5-Diiodosalicylaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 2.4139000000000004 | RDKit |
| Molar Refractivity | 58.9283 | RDKit |
