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Molecule
5-Bromovanillin
CAS: 2973-76-4 · C8H7BrO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2973-76-4
- Molecular Formula
- C8H7BrO3
- Molecular Mass
- 231.05 g/mol
Identifiers
CAS Registry Number
2973-76-4
SMILES
COc1cc(C=O)cc(Br)c1O
InChI Key
KLSHZDPXXKAHIJ-UHFFFAOYSA-N
InChI
InChI=1S/C8H7BrO3/c1-12-7-3-5(4-10)2-6(9)8(7)11/h2-4,11H,1H3
Names and Synonyms
- 5-Bromovanillin Synonym
- Benzaldehyde, 3-bromo-4-hydroxy-5-methoxy- Synonym
- Vanillin, 5-bromo- Synonym
- 3-Bromo-4-hydroxy-5-methoxybenzaldehyde Synonym
- 5-Bromovanillin Synonym
- 5-Bromo-4-hydroxy-3-methoxybenzaldehyde Synonym
- 5-Bromo-4-hydroxy-3-anisaldehyde Synonym
- 5-Bromo-3-methoxy-4-hydroxybenzaldehyde Synonym
- 6-Bromo-4-formyl-2-methoxyphenol Synonym
- NSC 10073 Synonym
- NSC 29037 Synonym
- 3-Methoxy-4-hydroxy-5-bromobenzaldehyde Synonym
- 3-Bromo-5-methoxy-4-hydroxybenzaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 231.05 g/mol | CAS Common Chemistry |
| 231.045 g/mol | RDKit | |
| Canonical SMILES | O=CC1=CC(Br)=C(O)C(OC)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H7BrO3/c1-12-7-3-5(4-10)2-6(9)8(7)11/h2-4,11H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KLSHZDPXXKAHIJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 214 °C | CAS Common Chemistry |
| Name | 5-Bromovanillin | 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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 229.957856184 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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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.
External Resources
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MW = 231.05 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H7BrO3.
