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2,3-Dibromo-4-Hydroxy-5-Methoxybenzaldehyde
CAS: 2973-75-3 | C8H6Br2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2973-75-3
Molecular Formula:
C8H6Br2O3
Molecular Mass:
309.94 g/mol
Names and Synonyms:
2,3-Dibromo-4-Hydroxy-5-Methoxybenzaldehyde
Benzaldehyde, 2,3-dibromo-4-hydroxy-5-methoxy-
Vanillin, 5,6-dibromo-
2,3-Dibromo-4-hydroxy-5-methoxybenzaldehyde
2,3-Dibromovanillin
5,6-Dibromovanillin
Identifiers:
SMILES:
COc1cc(C=O)c(Br)c(Br)c1O
InChI:
InChI=1S/C8H6Br2O3/c1-13-5-2-4(3-11)6(9)7(10)8(5)12/h2-3,12H,1H3
Key Properties
Melting Point
218 °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 | 309.94 g/mol | CAS Common Chemistry |
| 309.94100000000003 g/mol | RDKit | |
| 307.868368252 g/mol | RDKit | |
| Canonical SMILES | O=CC1=CC(OC)=C(O)C(Br)=C1Br | CAS Common Chemistry |
| InChI | InChI=1S/C8H6Br2O3/c1-13-5-2-4(3-11)6(9)7(10)8(5)12/h2-3,12H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WKLKGSHBXNPUDU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 218 °C | CAS Common Chemistry |
| Name | 2,3-Dibromo-4-hydroxy-5-methoxybenzaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | 2.738300000000001 | RDKit |
| Molar Refractivity | 55.446300000000015 | RDKit |
