Back to Search
2,3-Dibromopropionic Acid
CAS: 600-05-5 | C3H4Br2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
600-05-5
Molecular Formula:
C3H4Br2O2
Molecular Mass:
231.87 g/mol
Names and Synonyms:
2,3-Dibromopropionic Acid
Propanoic acid, 2,3-dibromo-
Propionic acid, 2,3-dibromo-
Propionic acid, α,β-dibromo-
2,3-Dibromopropanoic acid
α,β-Dibromopropionic acid
2,3-Dibromopropionic acid
(±)-2,3-Dibromopropionic acid
NSC 175
Identifiers:
SMILES:
O=C(O)C(Br)CBr
InChI:
InChI=1S/C3H4Br2O2/c4-1-2(5)3(6)7/h2H,1H2,(H,6,7)
Key Properties
Boiling Point
129 °C @ Press: 9 Torr
CAS Common Chemistry
Melting Point
66.5 °C
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 | 231.87 g/mol | CAS Common Chemistry |
| 231.87099999999998 g/mol | RDKit | |
| 229.857803568 g/mol | RDKit | |
| Boiling Point | 129 °C @ Press: 9 Torr | CAS Common Chemistry |
| 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 | RDKit |
