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Molecule
4-Bromobenzaldehyde Dimethyl Acetal
CAS: 24856-58-4 · C9H11BrO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 24856-58-4
- Molecular Formula
- C9H11BrO2
- Molecular Mass
- 231.09 g/mol
Identifiers
CAS Registry Number
24856-58-4
SMILES
COC(OC)c1ccc(Br)cc1
InChI Key
TWFNGPDYMFEHOB-UHFFFAOYSA-N
InChI
InChI=1S/C9H11BrO2/c1-11-9(12-2)7-3-5-8(10)6-4-7/h3-6,9H,1-2H3
Names and Synonyms
- 4-Bromobenzaldehyde Dimethyl Acetal Synonym
- Benzene, 1-bromo-4-(dimethoxymethyl)- Synonym
- Benzaldehyde, p-bromo-, dimethyl acetal Synonym
- 1-Bromo-4-(dimethoxymethyl)benzene Synonym
- p-Bromobenzaldehyde dimethyl acetal Synonym
- 4-Bromobenzaldehyde dimethyl acetal Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 231.09 g/mol | CAS Common Chemistry |
| 231.089 g/mol | RDKit | |
| Canonical SMILES | BrC1=CC=C(C=C1)C(OC)OC | CAS Common Chemistry |
| InChI | InChI=1S/C9H11BrO2/c1-11-9(12-2)7-3-5-8(10)6-4-7/h3-6,9H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=TWFNGPDYMFEHOB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Bromobenzaldehyde dimethyl acetal | 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 | 18.46 Ų | RDKit |
| LogP | 2.740500000000001 | RDKit |
| 2.7405 | RDKit | |
| 2.62 | chempirical lib | |
| Molar Refractivity | 50.901000000000025 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 229.994241692 g/mol | RDKit |
| Boiling Point | 98 °C @ 10 Torr | CAS Common Chemistry |
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
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MW = 231.09 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H11BrO2.
