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Molecule
6-Bromoveratraldehyde
CAS: 5392-10-9 · C9H9BrO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5392-10-9
- Molecular Formula
- C9H9BrO3
- Molecular Mass
- 245.07 g/mol
Identifiers
CAS Registry Number
5392-10-9
SMILES
COc1cc(Br)c(C=O)cc1OC
InChI Key
UQQROBHFUDBOOK-UHFFFAOYSA-N
InChI
InChI=1S/C9H9BrO3/c1-12-8-3-6(5-11)7(10)4-9(8)13-2/h3-5H,1-2H3
Names and Synonyms
- 6-Bromoveratraldehyde Synonym
- Benzaldehyde, 2-bromo-4,5-dimethoxy- Synonym
- Veratraldehyde, 6-bromo- Synonym
- 2-Bromo-4,5-dimethoxybenzaldehyde Synonym
- 6-Bromoveratraldehyde Synonym
- 6-Bromo-3,4-dimethoxybenzaldehyde Synonym
- 6-Bromoveratral Synonym
- 3,4-Dimethoxy-6-bromobenzaldehyde Synonym
- NSC 3254 Synonym
- 4,5-Dimethoxy-2-bromobenzaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 245.07 g/mol | CAS Common Chemistry |
| 245.07199999999997 g/mol | RDKit | |
| 245.072 g/mol | RDKit | |
| Canonical SMILES | O=CC=1C=C(OC)C(OC)=CC1Br | CAS Common Chemistry |
| InChI | InChI=1S/C9H9BrO3/c1-12-8-3-6(5-11)7(10)4-9(8)13-2/h3-5H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UQQROBHFUDBOOK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 147 °C | CAS Common Chemistry |
| Name | 6-Bromoveratraldehyde | 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 |
| 2.2788 | RDKit | |
| Molar Refractivity | 52.63350000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 243.973506248 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
120
100
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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.
External Resources
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MW = 245.07 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H9BrO3.
