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Molecule
2,3-Dibromosuccinic Acid
CAS: 526-78-3 · C4H4Br2O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 526-78-3
- Molecular Formula
- C4H4Br2O4
- Molecular Mass
- 275.88 g/mol
Identifiers
CAS Registry Number
526-78-3
SMILES
O=C(O)C(Br)C(Br)C(=O)O
InChI Key
FJWGRXKOBIVTFA-UHFFFAOYSA-N
InChI
InChI=1S/C4H4Br2O4/c5-1(3(7)8)2(6)4(9)10/h1-2H,(H,7,8)(H,9,10)
Names and Synonyms
- 2,3-Dibromosuccinic Acid Synonym
- Butanedioic acid, 2,3-dibromo- Synonym
- Succinic acid, 2,3-dibromo- Synonym
- Succinic acid, α,β-dibromo- Synonym
- 2,3-Dibromobutanedioic acid Synonym
- α,β-Dibromosuccinic acid Synonym
- 2,3-Dibromosuccinic acid Synonym
- NSC 119053 Synonym
- NSC 1904 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=1S/C4H4Br2O4/c5-1(3(7)8)2(6)4(9)10/h1-2H,(H,7,8)(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=FJWGRXKOBIVTFA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 167 °C | CAS Common Chemistry |
| Name | 2,3-Dibromosuccinic 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
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
20
0 ppm
| 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 = 275.88 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H4Br2O4.
