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3-Iodo-4,5-Dimethoxybenzaldehyde
CAS: 32024-15-0 | C9H9IO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
32024-15-0
Molecular Formula:
C9H9IO3
Molecular Mass:
292.07 g/mol
Names and Synonyms:
3-Iodo-4,5-Dimethoxybenzaldehyde
Benzaldehyde, 3-iodo-4,5-dimethoxy-
Veratraldehyde, 5-iodo-
3-Iodo-4,5-dimethoxybenzaldehyde
5-Iodoveratraldehyde
5-Iodoveratrum aldehyde
5-Iodo-3,4-dimethoxybenzaldehyde
3,4-Dimethoxy-5-iodobenzaldehyde
4,5-Dimethoxy-3-iodobenzaldehyde
Identifiers:
SMILES:
COc1cc(C=O)cc(I)c1OC
InChI:
InChI=1S/C9H9IO3/c1-12-8-4-6(5-11)3-7(10)9(8)13-2/h3-5H,1-2H3
Key Properties
Boiling Point
134-137 °C @ Press: 0.8 Torr
CAS Common Chemistry
Melting Point
73 °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 | 292.07 g/mol | CAS Common Chemistry |
| 292.07200000000006 g/mol | RDKit | |
| 291.959642148 g/mol | RDKit | |
| Boiling Point | 134-137 °C @ Press: 0.8 Torr | CAS Common Chemistry |
| Canonical SMILES | O=CC1=CC(I)=C(OC)C(OC)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H9IO3/c1-12-8-4-6(5-11)3-7(10)9(8)13-2/h3-5H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MVPNBXPAUYYZAF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 73 °C | CAS Common Chemistry |
| Name | 3-Iodo-4,5-dimethoxybenzaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 35.53 Ų | RDKit |
| LogP | 2.1209 | RDKit |
| Molar Refractivity | 57.65050000000002 | RDKit |
