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3-(3-Bromophenyl)Propionic Acid
CAS: 42287-90-1 | C9H9BrO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
42287-90-1
Molecular Formula:
C9H9BrO2
Molecular Mass:
229.07 g/mol
Names and Synonyms:
3-(3-Bromophenyl)Propionic Acid
Benzenepropanoic acid, 3-bromo-
3-Bromobenzenepropanoic acid
m-Bromohydrocinnamic acid
3-(3-Bromophenyl)propanoic acid
3-(3-Bromophenyl)propionic acid
Identifiers:
SMILES:
O=C(O)CCc1cccc(Br)c1
InChI:
InChI=1S/C9H9BrO2/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-3,6H,4-5H2,(H,11,12)
Key Properties
Melting Point
74 °C @ Solvent: Hexane
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)CCC=1C=CC=C(Br)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H9BrO2/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-3,6H,4-5H2,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=DWKWMFSWLCIMKI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 74 °C @ Solvent: Hexane | CAS Common Chemistry |
| Name | 3-(3-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 | 50.098800000000026 | RDKit |
