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Molecule
Ethyl Α-Bromobenzeneacetate
CAS: 2882-19-1 · C10H11BrO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2882-19-1
- Molecular Formula
- C10H11BrO2
- Molecular Mass
- 243.10 g/mol
Identifiers
CAS Registry Number
2882-19-1
SMILES
CCOC(=O)C(Br)c1ccccc1
InChI Key
BKTKLDMYHTUESO-UHFFFAOYSA-N
InChI
InChI=1S/C10H11BrO2/c1-2-13-10(12)9(11)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3
Names and Synonyms
- Ethyl Α-Bromobenzeneacetate Common Name
- Benzeneacetic acid, α-bromo-, ethyl ester Synonym
- Acetic acid, bromophenyl-, ethyl ester Synonym
- Ethyl α-bromobenzeneacetate Synonym
- α-Bromophenylacetic acid ethyl ester Synonym
- Ethyl α-bromophenylacetate Synonym
- Ethyl bromophenylacetate Synonym
- Ethyl 2-bromo-2-phenylacetate Synonym
- Ethyl 2-bromophenylacetate Synonym
- Ethyl α-bromo-α-phenylacetate Synonym
- DL-α-Bromophenylacetic acid ethyl ester Synonym
- Ethyl (±)-α-bromophenylacetate Synonym
- Ethyl (±)-α-bromobenzeneacetate Synonym
- 2-Bromo-2-phenylacetic acid ethyl ester Synonym
- α-Bromobenzeneacetic acid ethyl ester Synonym
- NSC 38807 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 243.10 g/mol | CAS Common Chemistry |
| 243.1 g/mol | RDKit | |
| Density | 1.39 g/cm³ | CAS Common Chemistry |
| 1.386 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(OCC)C(Br)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H11BrO2/c1-2-13-10(12)9(11)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BKTKLDMYHTUESO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethyl α-bromobenzeneacetate | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 2.6857000000000006 | RDKit |
| 2.6857 | RDKit | |
| 2.71 | chempirical lib | |
| Molar Refractivity | 54.74300000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 241.994241692 g/mol | RDKit |
| Boiling Point | 145 °C @ 15 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 = 243.10 g/mol; density = 1.390 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H11BrO2.
