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Molecule
2-Bromoacrylic Acid
CAS: 10443-65-9 · C3H3BrO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 10443-65-9
- Molecular Formula
- C3H3BrO2
- Molecular Mass
- 150.96 g/mol
Identifiers
CAS Registry Number
10443-65-9
SMILES
C=C(Br)C(=O)O
InChI Key
HMENQNSSJFLQOP-UHFFFAOYSA-N
InChI
InChI=1S/C3H3BrO2/c1-2(4)3(5)6/h1H2,(H,5,6)
Names and Synonyms
- 2-Bromoacrylic Acid Systematic Name
- 2-Propenoic acid, 2-bromo- Synonym
- Acrylic acid, 2-bromo- Synonym
- 2-Bromo-2-propenoic acid Synonym
- 2-Bromoacrylic acid Synonym
- α-Bromoacrylic acid Synonym
- NSC 227848 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 150.96 g/mol | CAS Common Chemistry |
| 150.959 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(Br)=C | CAS Common Chemistry |
| InChI | InChI=1S/C3H3BrO2/c1-2(4)3(5)6/h1H2,(H,5,6) | CAS Common Chemistry |
| InChI Key | InChIKey=HMENQNSSJFLQOP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 72 °C | CAS Common Chemistry |
| Name | 2-Bromoacrylic acid | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 0.9795999999999998 | RDKit |
| 0.9796 | RDKit | |
| 0.94 | chempirical lib | |
| Molar Refractivity | 25.702799999999996 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 149.931641436 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 150.96 g/mol. Edit any field — others recompute live.
