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Molecule
Α-Bromocinnamaldehyde
CAS: 5443-49-2 · C9H7BrO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 5443-49-2
- Molecular Formula
- C9H7BrO
- Molecular Mass
- 211.06 g/mol
Identifiers
CAS Registry Number
5443-49-2
SMILES
O=CC(Br)=Cc1ccccc1
InChI Key
WQRWNOKNRHCLHV-UHFFFAOYSA-N
InChI
InChI=1S/C9H7BrO/c10-9(7-11)6-8-4-2-1-3-5-8/h1-7H
Names and Synonyms
- Α-Bromocinnamaldehyde Common Name
- 2-Propenal, 2-bromo-3-phenyl- Synonym
- Cinnamaldehyde, α-bromo- Synonym
- 2-Bromo-3-phenyl-2-propenal Synonym
- B 37 Synonym
- Alphabrocine Synonym
- α-Bromocinnamaldehyde Synonym
- α-Bromocinnamic aldehyde Synonym
- 2-Bromocinnamaldehyde Synonym
- B 36 Synonym
- NSC 19806 Synonym
- 2-Bromo-3-phenylacrolein Synonym
- α-Bromocinnamal Synonym
- 2-Bromo-3-phenylacrylaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 211.06 g/mol | CAS Common Chemistry |
| 211.05800000000002 g/mol | RDKit | |
| 211.058 g/mol | RDKit | |
| Canonical SMILES | O=CC(Br)=CC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H7BrO/c10-9(7-11)6-8-4-2-1-3-5-8/h1-7H | CAS Common Chemistry |
| InChI Key | InChIKey=WQRWNOKNRHCLHV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 70.5 °C | CAS Common Chemistry |
| Name | α-Bromocinnamaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.6213000000000006 | RDKit |
| 2.6213 | RDKit | |
| Molar Refractivity | 49.41000000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 209.968026944 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
180
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| 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 = 211.06 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H7BrO.
