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Molecule
Rel-(2R,3S)-2,3-Dibromobutanedioic Acid
CAS: 608-36-6 · C4H4Br2O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 608-36-6
- Molecular Formula
- C4H4Br2O4
- Molecular Mass
- 275.88 g/mol
Identifiers
CAS Registry Number
608-36-6
SMILES
O=C(O)[C@@H](Br)[C@@H](Br)C(=O)O
InChI Key
FJWGRXKOBIVTFA-XIXRPRMCNA-N
InChI
InChI=1/C4H4Br2O4/c5-1(3(7)8)2(6)4(9)10/h1-2H,(H,7,8)(H,9,10)/t1-,2+
Names and Synonyms
- Rel-(2R,3S)-2,3-Dibromobutanedioic Acid Systematic Name
- Butanedioic acid, 2,3-dibromo-, (2R,3S)-rel- Synonym
- Succinic acid, 2,3-dibromo-, meso- Synonym
- Butanedioic acid, 2,3-dibromo-, (R*,S*)- Synonym
- rel-(2R,3S)-2,3-Dibromobutanedioic acid Synonym
- meso-Dibromosuccinic acid Synonym
- meso-2,3-Dibromosuccinic acid Synonym
- NSC 100886 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 275.88 g/mol | CAS Common Chemistry |
| 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 |
| 0.6826 | RDKit | |
| Molar Refractivity | 40.7016 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 273.847632808 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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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.
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MW = 275.88 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H4Br2O4.
