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4-Bromocinnamic Acid
CAS: 1200-07-3 | C9H7BrO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1200-07-3
Molecular Formula:
C9H7BrO2
Molecular Mass:
227.06 g/mol
Names and Synonyms:
4-Bromocinnamic Acid
2-Propenoic acid, 3-(4-bromophenyl)-
Cinnamic acid, p-bromo-
3-(4-Bromophenyl)-2-propenoic acid
p-Bromocinnamic acid
4-Bromocinnamic acid
NSC 218449
3-(4-Bromophenyl)acrylic acid
Identifiers:
SMILES:
O=C(O)C=Cc1ccc(Br)cc1
InChI:
InChI=1S/C9H7BrO2/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6H,(H,11,12)
Key Properties
Melting Point
257 °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 | 227.06 g/mol | CAS Common Chemistry |
| 227.057 g/mol | RDKit | |
| 225.962941564 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=CC1=CC=C(Br)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H7BrO2/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6H,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=CPDDDTNAMBSPRN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 257 °C | CAS Common Chemistry |
| Name | 4-Bromocinnamic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 2.546900000000001 | RDKit |
| Molar Refractivity | 50.81180000000001 | RDKit |
