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3-(4-Bromophenyl)Propionic Acid
CAS: 1643-30-7 | C9H9BrO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1643-30-7
Molecular Formula:
C9H9BrO2
Molecular Mass:
229.07 g/mol
Names and Synonyms:
3-(4-Bromophenyl)Propionic Acid
Benzenepropanoic acid, 4-bromo-
Hydrocinnamic acid, p-bromo-
4-Bromobenzenepropanoic acid
3-(4-Bromophenyl)propionic acid
4-Bromohydrocinnamic acid
3-(4-Bromophenyl)propanoic acid
4-Bromobenzenepropionic acid
Identifiers:
SMILES:
O=C(O)CCc1ccc(Br)cc1
InChI:
InChI=1S/C9H9BrO2/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5H,3,6H2,(H,11,12)
Key Properties
Melting Point
135 °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 | 229.07 g/mol | CAS Common Chemistry |
| 229.07299999999998 g/mol | RDKit | |
| 227.978591628 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CCC1=CC=C(Br)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H9BrO2/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5H,3,6H2,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=NCSTWHYWOVZDOC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 135 °C | CAS Common Chemistry |
| Name | 3-(4-Bromophenyl)propionic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 2.4663000000000004 | RDKit |
| Molar Refractivity | 50.09880000000002 | RDKit |
