Back to Search
Molecule
2-Bromopropionic Acid
CAS: 598-72-1 · C3H5BrO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 598-72-1
- Molecular Formula
- C3H5BrO2
- Molecular Mass
- 152.98 g/mol
Identifiers
CAS Registry Number
598-72-1
SMILES
CC(Br)C(=O)O
InChI Key
MONMFXREYOKQTI-UHFFFAOYSA-N
InChI
InChI=1S/C3H5BrO2/c1-2(4)3(5)6/h2H,1H3,(H,5,6)
Names and Synonyms
- 2-Bromopropionic Acid Synonym
- Propanoic acid, 2-bromo- Synonym
- Propionic acid, 2-bromo- Synonym
- Propionic acid, α-bromo- Synonym
- 2-Bromopropanoic acid Synonym
- α-Bromopropionic acid Synonym
- 2-Bromopropionic acid Synonym
- DL-α-Bromopropionic acid Synonym
- DL-2-Bromopropionic acid Synonym
- (±)-α-Bromopropanoic acid Synonym
- (±)-2-Bromopropionic acid Synonym
- (RS)-α-Bromopropionic acid Synonym
- (±)-2-Bromopropanoic acid Synonym
- (RS)-2-Bromopropionic acid Synonym
- NSC 172 Synonym
- (RS)-2-Bromopropanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 152.98 g/mol | CAS Common Chemistry |
| 152.975 g/mol | RDKit | |
| Density | 1.70 g/cm³ | CAS Common Chemistry |
| 1.7000 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 203 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C(Br)C | CAS Common Chemistry |
| InChI | InChI=1S/C3H5BrO2/c1-2(4)3(5)6/h2H,1H3,(H,5,6) | CAS Common Chemistry |
| InChI Key | InChIKey=MONMFXREYOKQTI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 24.5 °C | CAS Common Chemistry |
| Name | 2-Bromopropionic 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 | 0.8544 | RDKit |
| Molar Refractivity | 26.024799999999992 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 151.9472915 g/mol | RDKit |
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
Convert
Quick conversion
MW = 152.98 g/mol; density = 1.700 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H5BrO2.
