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3-Bromopropionic Acid
CAS: 590-92-1 | C3H5BrO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
590-92-1
Molecular Formula:
C3H5BrO2
Molecular Mass:
152.98 g/mol
Names and Synonyms:
3-Bromopropionic Acid
Propanoic acid, 3-bromo-
Propionic acid, 3-bromo-
Propionic acid, β-bromo-
3-Bromopropanoic acid
β-Bromopropionic acid
3-Bromopropionic acid
2-Carboxyethyl bromide
β-Bromopropanoic acid
NSC 2638
Identifiers:
SMILES:
O=C(O)CCBr
InChI:
InChI=1S/C3H5BrO2/c4-2-1-3(5)6/h1-2H2,(H,5,6)
Key Properties
Boiling Point
140-142 °C @ Press: 45 Torr
CAS Common Chemistry
Melting Point
62.5 °C
CAS Common Chemistry
Density
1.48 g/cm³
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 | 152.98 g/mol | CAS Common Chemistry |
| 152.97500000000002 g/mol | RDKit | |
| 151.9472915 g/mol | RDKit | |
| Density | 1.48 g/cm³ | CAS Common Chemistry |
| 1.48 g/cm3 | CAS Common Chemistry | |
| Boiling Point | 140-142 °C @ Press: 45 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CCBr | CAS Common Chemistry |
| InChI | InChI=1S/C3H5BrO2/c4-2-1-3(5)6/h1-2H2,(H,5,6) | CAS Common Chemistry |
| InChI Key | InChIKey=DHXNZYCXMFBMHE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 62.5 °C | CAS Common Chemistry |
| Name | 3-Bromopropionic acid | CAS Common Chemistry |
| Heavy Atom Count | 6 | 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 | 0.8560000000000001 | RDKit |
| Molar Refractivity | 26.046799999999994 | RDKit |
