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Molecule
(2S)-2-Bromopropanoic Acid
CAS: 32644-15-8 · C3H5BrO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 32644-15-8
- Molecular Formula
- C3H5BrO2
- Molecular Mass
- 152.98 g/mol
Identifiers
CAS Registry Number
32644-15-8
SMILES
C[C@H](Br)C(=O)O
InChI Key
MONMFXREYOKQTI-REOHCLBHSA-N
InChI
InChI=1S/C3H5BrO2/c1-2(4)3(5)6/h2H,1H3,(H,5,6)/t2-/m0/s1
Names and Synonyms
- (2S)-2-Bromopropanoic Acid Common Name
- Propanoic acid, 2-bromo-, (2S)- Synonym
- Propanoic acid, 2-bromo-, (S)- Synonym
- Propionic acid, 2-bromo-, (S)- Synonym
- (2S)-2-Bromopropanoic acid Synonym
- L-α-Bromopropionic acid Synonym
- L-2-Bromopropionic acid Synonym
- (S)-2-Bromopropionic acid Synonym
- (2S)-2-Bromopropionic acid Synonym
- (-)-2-Bromopropionic acid Synonym
- (-)-2-Bromopropanoic acid Synonym
- (-)-α-Bromopropanoic acid Synonym
- (S)-(-)-2-Bromopropionic acid Synonym
- (S)-α-Bromopropionic acid Synonym
- (S)-2-Bromopropanoic acid Synonym
- (2S)-2-Bromopropanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 152.98 g/mol | CAS Common Chemistry |
| 152.975 g/mol | RDKit | |
| 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 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 151.9472915 g/mol | RDKit |
| Boiling Point | 97-98 °C @ 11 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 152.98 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H5BrO2.
