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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 Weight:
152.975 g/mol
Names and Synonyms:
2-Bromopropionic Acid
Propanoic acid, 2-bromo-
Propionic acid, 2-bromo-
Propionic acid, α-bromo-
2-Bromopropanoic acid
α-Bromopropionic acid
2-Bromopropionic acid
DL-α-Bromopropionic acid
DL-2-Bromopropionic acid
(±)-α-Bromopropanoic acid
(±)-2-Bromopropionic acid
(RS)-α-Bromopropionic acid
(±)-2-Bromopropanoic acid
(RS)-2-Bromopropionic acid
NSC 172
(RS)-2-Bromopropanoic acid
Identifiers:
SMILES:
CC(Br)C(=O)O
InChI:
InChI=1S/C3H5BrO2/c1-2(4)3(5)6/h2H,1H3,(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 | 152.975 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 | 1 count | RDKit |
| Aromatic | Aromatic Ring Count | 0 count | RDKit |
| Topological | Topological Polar Surface Area | 37.3 Ų | RDKit |
| Physical Properties | LogP | 0.8544 | RDKit |
| molecular_mass | 152.98 g/mol | Legacy Database | |
| density | 1.70 g/cm³ | Legacy Database | |
| cas-boiling-point | 203 °C | Legacy Database | |
| cas-canonical-smile | O=C(O)C(Br)C | Legacy Database | |
| cas-density | 1.7000 g/cm3 @ Temp: 20 °C | Legacy Database | |
| cas-inchi | InChI=1S/C3H5BrO2/c1-2(4)3(5)6/h2H,1H3,(H,5,6) | Legacy Database | |
| cas-inchi-key | InChIKey=MONMFXREYOKQTI-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 24.5 °C | Legacy Database | |
| cas-name | 2-Bromopropionic acid | Legacy Database | |
| Molar | Molar Refractivity | 26.024799999999992 | RDKit |
