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Molecule
3-Bromo-5-Methoxybenzaldehyde
CAS: 262450-65-7 · C8H7BrO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 262450-65-7
- Molecular Formula
- C8H7BrO2
- Molecular Mass
- 215.05 g/mol
Identifiers
CAS Registry Number
262450-65-7
SMILES
COc1cc(Br)cc(C=O)c1
InChI Key
GCXBEEKTPWZHJN-UHFFFAOYSA-N
InChI
InChI=1S/C8H7BrO2/c1-11-8-3-6(5-10)2-7(9)4-8/h2-5H,1H3
Names and Synonyms
- 3-Bromo-5-Methoxybenzaldehyde Synonym
- Benzaldehyde, 3-bromo-5-methoxy- Synonym
- 3-Bromo-5-methoxybenzaldehyde Synonym
- 5-Bromo-3-methoxybenzaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 215.05 g/mol | CAS Common Chemistry |
| 215.046 g/mol | RDKit | |
| Canonical SMILES | O=CC=1C=C(Br)C=C(OC)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H7BrO2/c1-11-8-3-6(5-10)2-7(9)4-8/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GCXBEEKTPWZHJN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 45-46 °C | CAS Common Chemistry |
| Name | 3-Bromo-5-methoxybenzaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 2.2702 | RDKit |
| Molar Refractivity | 46.08150000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 213.962941564 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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40
20
0 ppm
| 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 = 215.05 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H7BrO2.
