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(2S)-2-Bromopropanoic Acid
CAS: 32644-15-8 | C3H5BrO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
32644-15-8
Molecular Formula:
C3H5BrO2
Molecular Weight:
152.975 g/mol
Names and Synonyms:
(2S)-2-Bromopropanoic Acid
(2S)-2-Bromopropanoic acid
(S)-2-Bromopropanoic acid
(S)-α-Bromopropionic acid
(S)-(-)-2-Bromopropionic acid
(-)-α-Bromopropanoic acid
(-)-2-Bromopropanoic acid
(-)-2-Bromopropionic acid
(2S)-2-Bromopropionic acid
(S)-2-Bromopropionic acid
L-2-Bromopropionic acid
L-α-Bromopropionic acid
(2S)-2-Bromopropanoic acid
Propionic acid, 2-bromo-, (S)-
Propanoic acid, 2-bromo-, (S)-
Propanoic acid, 2-bromo-, (2S)-
Identifiers:
SMILES:
C[C@H](Br)C(=O)O
InChI:
InChI=1S/C3H5BrO2/c1-2(4)3(5)6/h2H,1H3,(H,5,6)/t2-/m0/s1
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 |
|---|---|---|---|
| Physical Properties | molecular_mass | 152.98 g/mol | Legacy Database |
| cas-boiling-point | 97-98 °C @ Press: 11 Torr | Legacy Database | |
| cas-canonical-smile | O=C(O)C(Br)C | Legacy Database | |
| cas-inchi | InChI=1S/C3H5BrO2/c1-2(4)3(5)6/h2H,1H3,(H,5,6)/t2-/m0/s1 | Legacy Database | |
| cas-inchi-key | InChIKey=MONMFXREYOKQTI-REOHCLBHSA-N | Legacy Database | |
| cas-name | (2S)-2-Bromopropanoic acid | Legacy Database | |
| LogP | 0.8544 | RDKit | |
| 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 |
| Molar | Molar Refractivity | 26.024799999999992 | RDKit |
