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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
Names and Synonyms:
Α-Bromocinnamaldehyde
2-Propenal, 2-bromo-3-phenyl-
Cinnamaldehyde, α-bromo-
2-Bromo-3-phenyl-2-propenal
B 37
Alphabrocine
α-Bromocinnamaldehyde
α-Bromocinnamic aldehyde
2-Bromocinnamaldehyde
B 36
NSC 19806
2-Bromo-3-phenylacrolein
α-Bromocinnamal
2-Bromo-3-phenylacrylaldehyde
Identifiers:
SMILES:
O=CC(Br)=Cc1ccccc1
InChI:
InChI=1S/C9H7BrO/c10-9(7-11)6-8-4-2-1-3-5-8/h1-7H
Key Properties
Melting Point
70.5 °C
CAS Common Chemistry
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 | 211.06 g/mol | CAS Common Chemistry |
| 211.05800000000002 g/mol | RDKit | |
| 209.968026944 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 |
| Molar Refractivity | 49.41000000000002 | RDKit |
