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Molecule
1,4-Dibromo-2,3-Butanedione
CAS: 6305-43-7 · C4H4Br2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6305-43-7
- Molecular Formula
- C4H4Br2O2
- Molecular Mass
- 243.88 g/mol
Identifiers
CAS Registry Number
6305-43-7
SMILES
O=C(CBr)C(=O)CBr
InChI Key
RZMOICJDRADLCT-UHFFFAOYSA-N
InChI
InChI=1S/C4H4Br2O2/c5-1-3(7)4(8)2-6/h1-2H2
Names and Synonyms
- 1,4-Dibromo-2,3-Butanedione Systematic Name
- 2,3-Butanedione, 1,4-dibromo- Synonym
- 1,4-Dibromo-2,3-butanedione Synonym
- NSC 41130 Synonym
- NSC 75722 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 243.88 g/mol | CAS Common Chemistry |
| 243.88199999999998 g/mol | RDKit | |
| 243.882 g/mol | RDKit | |
| Canonical SMILES | O=C(C(=O)CBr)CBr | CAS Common Chemistry |
| InChI | InChI=1S/C4H4Br2O2/c5-1-3(7)4(8)2-6/h1-2H2 | CAS Common Chemistry |
| InChI Key | InChIKey=RZMOICJDRADLCT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 117 °C | CAS Common Chemistry |
| Name | 1,4-Dibromo-2,3-butanedione | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 0.9144000000000001 | RDKit |
| 0.9144 | RDKit | |
| Molar Refractivity | 37.602000000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 241.857803568 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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MW = 243.88 g/mol. Edit any field — others recompute live.
