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Molecule
2,3-Dibromopropionic Acid
CAS: 600-05-5 · C3H4Br2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 600-05-5
- Molecular Formula
- C3H4Br2O2
- Molecular Mass
- 231.87 g/mol
Identifiers
CAS Registry Number
600-05-5
SMILES
O=C(O)C(Br)CBr
InChI Key
ZMYAKSMZTVWUJB-UHFFFAOYSA-N
InChI
InChI=1S/C3H4Br2O2/c4-1-2(5)3(6)7/h2H,1H2,(H,6,7)
Names and Synonyms
- 2,3-Dibromopropionic Acid Synonym
- Propanoic acid, 2,3-dibromo- Synonym
- Propionic acid, 2,3-dibromo- Synonym
- Propionic acid, α,β-dibromo- Synonym
- 2,3-Dibromopropanoic acid Synonym
- α,β-Dibromopropionic acid Synonym
- 2,3-Dibromopropionic acid Synonym
- (±)-2,3-Dibromopropionic acid Synonym
- NSC 175 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 231.87 g/mol | CAS Common Chemistry |
| 231.87099999999998 g/mol | RDKit | |
| 231.871 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(Br)CBr | CAS Common Chemistry |
| InChI | InChI=1S/C3H4Br2O2/c4-1-2(5)3(6)7/h2H,1H2,(H,6,7) | CAS Common Chemistry |
| InChI Key | InChIKey=ZMYAKSMZTVWUJB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 66.5 °C | CAS Common Chemistry |
| Name | 2,3-Dibromopropionic acid | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 1.2294 | RDKit |
| Molar Refractivity | 34.144800000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 229.857803568 g/mol | RDKit |
| Boiling Point | 129 °C @ 9 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 231.87 g/mol. Edit any field — others recompute live.
