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Molecule
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
Identifiers
CAS Registry Number
1200-07-3
SMILES
O=C(O)C=Cc1ccc(Br)cc1
InChI Key
CPDDDTNAMBSPRN-UHFFFAOYSA-N
InChI
InChI=1S/C9H7BrO2/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6H,(H,11,12)
Names and Synonyms
- 4-Bromocinnamic Acid Systematic Name
- 2-Propenoic acid, 3-(4-bromophenyl)- Synonym
- Cinnamic acid, p-bromo- Synonym
- 3-(4-Bromophenyl)-2-propenoic acid Synonym
- p-Bromocinnamic acid Synonym
- 4-Bromocinnamic acid Synonym
- NSC 218449 Synonym
- 3-(4-Bromophenyl)acrylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 227.06 g/mol | CAS Common Chemistry |
| 227.057 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 |
| 2.5469 | RDKit | |
| Molar Refractivity | 50.81180000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 225.962941564 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
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MW = 227.06 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H7BrO2.
