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3-Bromo-4,5-Dimethoxybenzaldehyde
CAS: 6948-30-7 | C9H9BrO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6948-30-7
Molecular Formula:
C9H9BrO3
Molecular Mass:
245.07 g/mol
Names and Synonyms:
3-Bromo-4,5-Dimethoxybenzaldehyde
Benzaldehyde, 3-bromo-4,5-dimethoxy-
Veratraldehyde, 5-bromo-
3-Bromo-4,5-dimethoxybenzaldehyde
3,4-Dimethoxy-5-bromobenzaldehyde
5-Bromo-3,4-dimethoxybenzaldehyde
5-Bromoveratraldehyde
NSC 55757
Identifiers:
SMILES:
COc1cc(C=O)cc(Br)c1OC
InChI:
InChI=1S/C9H9BrO3/c1-12-8-4-6(5-11)3-7(10)9(8)13-2/h3-5H,1-2H3
Key Properties
Melting Point
59.5 °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 | 245.07 g/mol | CAS Common Chemistry |
| 245.07199999999997 g/mol | RDKit | |
| 243.973506248 g/mol | RDKit | |
| Canonical SMILES | O=CC1=CC(Br)=C(OC)C(OC)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H9BrO3/c1-12-8-4-6(5-11)3-7(10)9(8)13-2/h3-5H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ICVODPFGWCUVJC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 59.5 °C | CAS Common Chemistry |
| Name | 3-Bromo-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 | 2.2788000000000004 | RDKit |
| Molar Refractivity | 52.63350000000002 | RDKit |
