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Molecule
2,3-Dibromo-4-Hydroxy-5-Methoxybenzaldehyde
CAS: 2973-75-3 · C8H6Br2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2973-75-3
- Molecular Formula
- C8H6Br2O3
- Molecular Mass
- 309.94 g/mol
Identifiers
CAS Registry Number
2973-75-3
SMILES
COc1cc(C=O)c(Br)c(Br)c1O
InChI Key
WKLKGSHBXNPUDU-UHFFFAOYSA-N
InChI
InChI=1S/C8H6Br2O3/c1-13-5-2-4(3-11)6(9)7(10)8(5)12/h2-3,12H,1H3
Names and Synonyms
- 2,3-Dibromo-4-Hydroxy-5-Methoxybenzaldehyde Synonym
- Benzaldehyde, 2,3-dibromo-4-hydroxy-5-methoxy- Synonym
- Vanillin, 5,6-dibromo- Synonym
- 2,3-Dibromo-4-hydroxy-5-methoxybenzaldehyde Synonym
- 2,3-Dibromovanillin Synonym
- 5,6-Dibromovanillin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 309.94 g/mol | CAS Common Chemistry |
| 309.94100000000003 g/mol | RDKit | |
| 309.941 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 |
| 2.7383 | RDKit | |
| Molar Refractivity | 55.446300000000015 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 307.868368252 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 309.94 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H6Br2O3.
