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Molecule
Methyl 2-(Bromomethyl)-2-Propenoate
CAS: 4224-69-5 · C5H7BrO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4224-69-5
- Molecular Formula
- C5H7BrO2
- Molecular Mass
- 179.01 g/mol
Identifiers
CAS Registry Number
4224-69-5
SMILES
C=C(CBr)C(=O)OC
InChI Key
CFTUQSLVERGMHL-UHFFFAOYSA-N
InChI
InChI=1S/C5H7BrO2/c1-4(3-6)5(7)8-2/h1,3H2,2H3
Names and Synonyms
- Methyl 2-(Bromomethyl)-2-Propenoate Common Name
- 2-Propenoic acid, 2-(bromomethyl)-, methyl ester Synonym
- Acrylic acid, 2-(bromomethyl)-, methyl ester Synonym
- Methyl 2-(bromomethyl)-2-propenoate Synonym
- Methyl α-(bromomethyl)acrylate Synonym
- Methyl 2-(bromomethyl)acrylate Synonym
- Methyl 2-(bromomethyl)propenoate Synonym
- 2-(Bromomethyl)acrylic acid methyl ester Synonym
- Methyl 3-bromo-2-methylenepropanoate Synonym
- 3-Bromo-2-(methylene)-1-oxo-1-methoxypropane 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 | |
| Canonical SMILES | O=C(OC)C(=C)CBr | CAS Common Chemistry |
| InChI | InChI=1S/C5H7BrO2/c1-4(3-6)5(7)8-2/h1,3H2,2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CFTUQSLVERGMHL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Methyl 2-(bromomethyl)-2-propenoate | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 1.1105 | RDKit |
| Molar Refractivity | 34.95 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 | 65 °C @ 16 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. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H7BrO2.
