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Rel-(2R,3S)-2,3-Dibromobutanedioic Acid
CAS: 608-36-6 | C4H4Br2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
608-36-6
Molecular Formula:
C4H4Br2O4
Molecular Mass:
275.88 g/mol
Names and Synonyms:
Rel-(2R,3S)-2,3-Dibromobutanedioic Acid
Butanedioic acid, 2,3-dibromo-, (2R,3S)-rel-
Succinic acid, 2,3-dibromo-, meso-
Butanedioic acid, 2,3-dibromo-, (R*,S*)-
rel-(2R,3S)-2,3-Dibromobutanedioic acid
meso-Dibromosuccinic acid
meso-2,3-Dibromosuccinic acid
NSC 100886
Identifiers:
SMILES:
O=C(O)[C@@H](Br)[C@@H](Br)C(=O)O
InChI:
InChI=1/C4H4Br2O4/c5-1(3(7)8)2(6)4(9)10/h1-2H,(H,7,8)(H,9,10)/t1-,2+
Key Properties
Melting Point
268 °C (decomp)
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 | 275.88 g/mol | CAS Common Chemistry |
| 273.847632808 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(Br)C(Br)C(=O)O | CAS Common Chemistry |
| InChI | InChI=1/C4H4Br2O4/c5-1(3(7)8)2(6)4(9)10/h1-2H,(H,7,8)(H,9,10)/t1-,2+ | CAS Common Chemistry |
| InChI Key | InChIKey=FJWGRXKOBIVTFA-XIXRPRMCNA-N | CAS Common Chemistry |
| Melting Point | 268 °C (decomp) | CAS Common Chemistry |
| Name | rel-(2R,3S)-2,3-Dibromobutanedioic acid | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 74.6 Ų | RDKit |
| LogP | 0.6825999999999999 | RDKit |
| Molar Refractivity | 40.7016 | RDKit |
