Back to Search
5-Bromo-2-Ethoxybenzaldehyde
CAS: 79636-94-5 | C9H9BrO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
79636-94-5
Molecular Formula:
C9H9BrO2
Molecular Mass:
229.07 g/mol
Names and Synonyms:
5-Bromo-2-Ethoxybenzaldehyde
Benzaldehyde, 5-bromo-2-ethoxy-
5-Bromo-2-ethoxybenzaldehyde
NSC 157341
Identifiers:
SMILES:
CCOc1ccc(Br)cc1C=O
InChI:
InChI=1S/C9H9BrO2/c1-2-12-9-4-3-8(10)5-7(9)6-11/h3-6H,2H2,1H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 229.07 g/mol | CAS Common Chemistry |
| 229.07299999999998 g/mol | RDKit | |
| 227.978591628 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 |
| Molar Refractivity | 50.69850000000002 | RDKit |
