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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 Mass:
152.98 g/mol
Names and Synonyms:
(2S)-2-Bromopropanoic Acid
Propanoic acid, 2-bromo-, (2S)-
Propanoic acid, 2-bromo-, (S)-
Propionic acid, 2-bromo-, (S)-
(2S)-2-Bromopropanoic acid
L-α-Bromopropionic acid
L-2-Bromopropionic acid
(S)-2-Bromopropionic acid
(2S)-2-Bromopropionic acid
(-)-2-Bromopropionic acid
(-)-2-Bromopropanoic acid
(-)-α-Bromopropanoic acid
(S)-(-)-2-Bromopropionic acid
(S)-α-Bromopropionic acid
(S)-2-Bromopropanoic acid
(2S)-2-Bromopropanoic acid
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
Key Properties
Boiling Point
97-98 °C @ Press: 11 Torr
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 |
| 152.975 g/mol | RDKit | |
| 151.9472915 g/mol | RDKit | |
| Boiling Point | 97-98 °C @ Press: 11 Torr | 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)/t2-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=MONMFXREYOKQTI-REOHCLBHSA-N | CAS Common Chemistry |
| Name | (2S)-2-Bromopropanoic 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 | RDKit |
