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2,3-Dibromo-3-Phenylpropanoic Acid
CAS: 6286-30-2 | C9H8Br2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6286-30-2
Molecular Formula:
C9H8Br2O2
Molecular Mass:
307.97 g/mol
Names and Synonyms:
2,3-Dibromo-3-Phenylpropanoic Acid
Benzenepropanoic acid, α,β-dibromo-
Hydrocinnamic acid, α,β-dibromo-
α,β-Dibromobenzenepropanoic acid
α,β-Dibromohydrocinnamic acid
2,3-Dibromo-3-phenylpropanoic acid
α,β-Dibromo-β-phenylpropionic acid
NSC 10049
2,3-Dibromo-3-phenyl-propionic acid
2,3-Dibromo-3-phenylpropionic acid
Identifiers:
SMILES:
O=C(O)C(Br)C(Br)c1ccccc1
InChI:
InChI=1S/C9H8Br2O2/c10-7(8(11)9(12)13)6-4-2-1-3-5-6/h1-5,7-8H,(H,12,13)
Key Properties
Melting Point
204 °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 | 307.97 g/mol | CAS Common Chemistry |
| 307.969 g/mol | RDKit | |
| 305.889103696 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(Br)C(Br)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H8Br2O2/c10-7(8(11)9(12)13)6-4-2-1-3-5-6/h1-5,7-8H,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=FXJWTHBNVZNQQP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 204 °C | CAS Common Chemistry |
| Name | 2,3-Dibromo-3-phenylpropanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | 2.970700000000001 | RDKit |
| Molar Refractivity | 58.46080000000002 | RDKit |
