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2-Bromo-5-Hydroxy-4-Methoxybenzaldehyde
CAS: 2973-59-3 | C8H7BrO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2973-59-3
Molecular Formula:
C8H7BrO3
Molecular Mass:
231.05 g/mol
Names and Synonyms:
2-Bromo-5-Hydroxy-4-Methoxybenzaldehyde
Benzaldehyde, 2-bromo-5-hydroxy-4-methoxy-
p-Anisaldehyde, 2-bromo-5-hydroxy-
Isovanillin, 6-bromo-
2-Bromo-5-hydroxy-4-methoxybenzaldehyde
6-Bromoisovanillin
2-Bromo-5-hydroxy-p-anisaldehyde
Identifiers:
SMILES:
COc1cc(Br)c(C=O)cc1O
InChI:
InChI=1S/C8H7BrO3/c1-12-8-3-6(9)5(4-10)2-7(8)11/h2-4,11H,1H3
Key Properties
Melting Point
115 °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 | 231.05 g/mol | CAS Common Chemistry |
| 231.045 g/mol | RDKit | |
| 229.957856184 g/mol | RDKit | |
| Canonical SMILES | O=CC=1C=C(O)C(OC)=CC1Br | CAS Common Chemistry |
| InChI | InChI=1S/C8H7BrO3/c1-12-8-3-6(9)5(4-10)2-7(8)11/h2-4,11H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=AHYSXUDLJOFNAB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 115 °C | CAS Common Chemistry |
| Name | 2-Bromo-5-hydroxy-4-methoxybenzaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 1.9758 | RDKit |
| Molar Refractivity | 47.74630000000001 | RDKit |
