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Molecule
2-(Bromomethyl)Acrylic Acid
CAS: 72707-66-5 · C4H5BrO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 72707-66-5
- Molecular Formula
- C4H5BrO2
- Molecular Mass
- 164.99 g/mol
Identifiers
CAS Registry Number
72707-66-5
SMILES
C=C(CBr)C(=O)O
InChI Key
NOOYFQLPKUQDNE-UHFFFAOYSA-N
InChI
InChI=1S/C4H5BrO2/c1-3(2-5)4(6)7/h1-2H2,(H,6,7)
Names and Synonyms
- 2-(Bromomethyl)Acrylic Acid Synonym
- 2-Propenoic acid, 2-(bromomethyl)- Synonym
- 2-(Bromomethyl)-2-propenoic acid Synonym
- 2-(Bromomethyl)acrylic acid Synonym
- α-(Bromomethyl)acrylic acid Synonym
- α-Bromomethacrylic acid Synonym
- 2-(Bromomethyl)propenoic acid Synonym
- Bromomethylacrylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 164.99 g/mol | CAS Common Chemistry |
| 164.986 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(=C)CBr | CAS Common Chemistry |
| InChI | InChI=1S/C4H5BrO2/c1-3(2-5)4(6)7/h1-2H2,(H,6,7) | CAS Common Chemistry |
| InChI Key | InChIKey=NOOYFQLPKUQDNE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 74.0-75.0 °C | CAS Common Chemistry |
| Name | 2-(Bromomethyl)acrylic acid | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 1.0221 | RDKit |
| Molar Refractivity | 30.569799999999994 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 163.9472915 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
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.
External Resources
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MW = 164.99 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H5BrO2.
