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Molecule
5-Bromo-2-Ethoxybenzaldehyde
CAS: 79636-94-5 · C9H9BrO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 79636-94-5
- Molecular Formula
- C9H9BrO2
- Molecular Mass
- 229.07 g/mol
Identifiers
CAS Registry Number
79636-94-5
SMILES
CCOc1ccc(Br)cc1C=O
InChI Key
NFCBVQSSJAXEJD-UHFFFAOYSA-N
InChI
InChI=1S/C9H9BrO2/c1-2-12-9-4-3-8(10)5-7(9)6-11/h3-6H,2H2,1H3
Names and Synonyms
- 5-Bromo-2-Ethoxybenzaldehyde Systematic Name
- Benzaldehyde, 5-bromo-2-ethoxy- Synonym
- 5-Bromo-2-ethoxybenzaldehyde Synonym
- NSC 157341 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 229.07 g/mol | CAS Common Chemistry |
| 229.07299999999998 g/mol | RDKit | |
| 229.073 g/mol | RDKit | |
| Canonical SMILES | O=CC1=CC(Br)=CC=C1OCC | CAS Common Chemistry |
| InChI | InChI=1S/C9H9BrO2/c1-2-12-9-4-3-8(10)5-7(9)6-11/h3-6H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NFCBVQSSJAXEJD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Bromo-2-ethoxybenzaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 2.6603000000000003 | RDKit |
| 2.6603 | RDKit | |
| Molar Refractivity | 50.69850000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 227.978591628 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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MW = 229.07 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H9BrO2.
