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Molecule
2-Bromoethyl Acrylate
CAS: 4823-47-6 · C5H7BrO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4823-47-6
- Molecular Formula
- C5H7BrO2
- Molecular Mass
- 179.01 g/mol
Identifiers
CAS Registry Number
4823-47-6
SMILES
C=CC(=O)OCCBr
InChI Key
CDZAAIHWZYWBSS-UHFFFAOYSA-N
InChI
InChI=1S/C5H7BrO2/c1-2-5(7)8-4-3-6/h2H,1,3-4H2
Names and Synonyms
- 2-Bromoethyl Acrylate Synonym
- 2-Propenoic acid, 2-bromoethyl ester Synonym
- Acrylic acid, 2-bromoethyl ester Synonym
- Ethanol, 2-bromo-, acrylate Synonym
- 2-Bromoethyl acrylate Synonym
- NSC 18591 Synonym
- 2-Bromoethyl prop-2-enoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 179.01 g/mol | CAS Common Chemistry |
| 179.01299999999998 g/mol | RDKit | |
| 179.013 g/mol | RDKit | |
| Density | 1.48 g/cm³ | CAS Common Chemistry |
| 1.4774 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(OCCBr)C=C | CAS Common Chemistry |
| InChI | InChI=1S/C5H7BrO2/c1-2-5(7)8-4-3-6/h2H,1,3-4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=CDZAAIHWZYWBSS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Bromoethyl acrylate | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 1.1105 | RDKit |
| Molar Refractivity | 34.949999999999996 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 177.962941564 g/mol | RDKit |
| Boiling Point | 53 °C @ 5.0 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 179.01 g/mol; density = 1.480 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H7BrO2.
