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Molecule
Ethyl 4-Bromo-Β-Oxobenzenepropanoate
CAS: 26510-95-2 · C11H11BrO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 26510-95-2
- Molecular Formula
- C11H11BrO3
- Molecular Mass
- 271.11 g/mol
Identifiers
CAS Registry Number
26510-95-2
SMILES
CCOC(=O)CC(=O)c1ccc(Br)cc1
InChI Key
PBDYXCKRDRCJDC-UHFFFAOYSA-N
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
Names and Synonyms
- Ethyl 4-Bromo-Β-Oxobenzenepropanoate Synonym
- Benzenepropanoic acid, 4-bromo-β-oxo-, ethyl ester Synonym
- Acetic acid, (p-bromobenzoyl)-, ethyl ester Synonym
- Ethyl 4-bromo-β-oxobenzenepropanoate Synonym
- Ethyl (4-bromobenzoyl)acetate Synonym
- Ethyl (p-bromobenzoyl)acetate Synonym
- Ethyl 3-(4-bromophenyl)-3-oxo-propanoate Synonym
- Ethyl 2-(4-bromobenzoyl)acetate Synonym
- 3-(4-Bromophenyl)-3-oxopropanoic acid ethyl ester Synonym
- (4-Bromobenzoyl)acetic acid ethyl ester Synonym
- Ethyl 3-oxo-3-(4-bromophenyl)propanoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 271.11 g/mol | 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 |
| 43.37 Ų | RDKit | |
| LogP | 2.585000000000001 | RDKit |
| 2.585 | RDKit | |
| 2.51 | chempirical lib | |
| Molar Refractivity | 59.722500000000025 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2727 | RDKit |
| 0.27 | chempirical lib | |
| Exact Mass | 269.98915631200003 g/mol | RDKit |
| Boiling Point | 129-131 °C @ 0.6 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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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 = 271.11 g/mol. Edit any field — others recompute live.
