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Ethyl 4-Bromo-Β-Oxobenzenepropanoate
CAS: 26510-95-2 | C11H11BrO3
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
26510-95-2
Molecular Formula:
C11H11BrO3
Molecular Mass:
271.11 g/mol
Names and Synonyms:
Ethyl 4-Bromo-Β-Oxobenzenepropanoate
Benzenepropanoic acid, 4-bromo-β-oxo-, ethyl ester
Acetic acid, (p-bromobenzoyl)-, ethyl ester
Ethyl 4-bromo-β-oxobenzenepropanoate
Ethyl (4-bromobenzoyl)acetate
Ethyl (p-bromobenzoyl)acetate
Ethyl 3-(4-bromophenyl)-3-oxo-propanoate
Ethyl 2-(4-bromobenzoyl)acetate
3-(4-Bromophenyl)-3-oxopropanoic acid ethyl ester
(4-Bromobenzoyl)acetic acid ethyl ester
Ethyl 3-oxo-3-(4-bromophenyl)propanoate
Identifiers:
SMILES:
CCOC(=O)CC(=O)c1ccc(Br)cc1
InChI:
InChI=1S/C11H11BrO3/c1-2-15-11(14)7-10(13)8-3-5-9(12)6-4-8/h3-6H,2,7H2,1H3
Key Properties
Boiling Point
129-131 °C @ Press: 0.6 Torr
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 | 271.11 g/mol | CAS Common Chemistry |
| 269.98915631200003 g/mol | RDKit | |
| Boiling Point | 129-131 °C @ Press: 0.6 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)CC(=O)C1=CC=C(Br)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H11BrO3/c1-2-15-11(14)7-10(13)8-3-5-9(12)6-4-8/h3-6H,2,7H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PBDYXCKRDRCJDC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethyl 4-bromo-β-oxobenzenepropanoate | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| LogP | 2.585000000000001 | RDKit |
| Molar Refractivity | 59.722500000000025 | RDKit |
