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2-(Bromomethyl)Acrylic Acid
CAS: 72707-66-5 | C4H5BrO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
72707-66-5
Molecular Formula:
C4H5BrO2
Molecular Mass:
164.99 g/mol
Names and Synonyms:
2-(Bromomethyl)Acrylic Acid
2-Propenoic acid, 2-(bromomethyl)-
2-(Bromomethyl)-2-propenoic acid
2-(Bromomethyl)acrylic acid
α-(Bromomethyl)acrylic acid
α-Bromomethacrylic acid
2-(Bromomethyl)propenoic acid
Bromomethylacrylic acid
Identifiers:
SMILES:
C=C(CBr)C(=O)O
InChI:
InChI=1S/C4H5BrO2/c1-3(2-5)4(6)7/h1-2H2,(H,6,7)
Key Properties
Melting Point
74.0-75.0 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 164.99 g/mol | CAS Common Chemistry |
| 164.986 g/mol | RDKit | |
| 163.9472915 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 | RDKit |
