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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 Weight:
152.97500000000002 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)
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
| Category | Property | Value | Source |
|---|---|---|---|
| Molecular | Molecular Weight | 152.97500000000002 g/mol | RDKit |
| Exact | Exact Molecular Weight | 151.9472915 g/mol | RDKit |
| Heavy | Heavy Atom Count | 6 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit | |
| Rotatable | Rotatable Bonds | 2 count | RDKit |
| Aromatic | Aromatic Ring Count | 0 count | RDKit |
| Topological | Topological Polar Surface Area | 37.3 Ų | RDKit |
| Physical Properties | LogP | 0.8560000000000001 | RDKit |
| molecular_mass | 152.98 g/mol | Legacy Database | |
| density | 1.48 g/cm³ | Legacy Database | |
| cas-boiling-point | 140-142 °C @ Press: 45 Torr | Legacy Database | |
| cas-canonical-smile | O=C(O)CCBr | Legacy Database | |
| cas-density | 1.48 g/cm3 | Legacy Database | |
| cas-inchi | InChI=1S/C3H5BrO2/c4-2-1-3(5)6/h1-2H2,(H,5,6) | Legacy Database | |
| cas-inchi-key | InChIKey=DHXNZYCXMFBMHE-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 62.5 °C | Legacy Database | |
| cas-name | 3-Bromopropionic acid | Legacy Database | |
| Molar | Molar Refractivity | 26.046799999999994 | RDKit |
