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4-Bromo-3,5-Dimethoxybenzaldehyde
CAS: 31558-40-4 | C9H9BrO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 31558-40-4
- Molecular Formula
- C9H9BrO3
- Molecular Mass
- 245.07 g/mol
Identifiers
CAS Registry Number
31558-40-4
SMILES
COc1cc(C=O)cc(OC)c1Br
InChI Key
UGBJRYUNSXFPOX-UHFFFAOYSA-N
InChI
InChI=1S/C9H9BrO3/c1-12-7-3-6(5-11)4-8(13-2)9(7)10/h3-5H,1-2H3
Names and Synonyms
- 4-Bromo-3,5-Dimethoxybenzaldehyde Systematic Name
- Benzaldehyde, 4-bromo-3,5-dimethoxy- Synonym
- 4-Bromo-3,5-dimethoxybenzaldehyde Synonym
- 3,5-Dimethoxy-4-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=CC1=CC(OC)=C(Br)C(OC)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H9BrO3/c1-12-7-3-6(5-11)4-8(13-2)9(7)10/h3-5H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UGBJRYUNSXFPOX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 110-111 °C | CAS Common Chemistry |
| Name | 4-Bromo-3,5-dimethoxybenzaldehyde | 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
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.
External Resources
Related
Related molecules
Other compounds with formula C9H9BrO3.
