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Molecule
Ethyl 3-Bromobenzoate
CAS: 24398-88-7 · C9H9BrO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 24398-88-7
- Molecular Formula
- C9H9BrO2
- Molecular Mass
- 229.07 g/mol
Identifiers
CAS Registry Number
24398-88-7
SMILES
CCOC(=O)c1cccc(Br)c1
InChI Key
QAUASTLEZAPQTB-UHFFFAOYSA-N
InChI
InChI=1S/C9H9BrO2/c1-2-12-9(11)7-4-3-5-8(10)6-7/h3-6H,2H2,1H3
Names and Synonyms
- Ethyl 3-Bromobenzoate Synonym
- Benzoic acid, 3-bromo-, ethyl ester Synonym
- Benzoic acid, m-bromo-, ethyl ester Synonym
- Ethyl 3-bromobenzoate Synonym
- Ethyl m-bromobenzoate Synonym
- 3-(Ethoxycarbonyl)phenyl bromide Synonym
- 3-Bromobenzoic acid ethyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 229.07 g/mol | CAS Common Chemistry |
| 229.07299999999998 g/mol | RDKit | |
| 229.073 g/mol | RDKit | |
| Boiling Point | 261 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)C=1C=CC=C(Br)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H9BrO2/c1-2-12-9(11)7-4-3-5-8(10)6-7/h3-6H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QAUASTLEZAPQTB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethyl 3-bromobenzoate | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 2.625800000000001 | RDKit |
| 2.6258 | RDKit | |
| Molar Refractivity | 50.09850000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 227.978591628 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
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200 ppm
180
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120
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20
0 ppm
| 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.
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MW = 229.07 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H9BrO2.
