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1,4-Dibromo-2,3-Butanedione
CAS: 6305-43-7 | C4H4Br2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6305-43-7
Molecular Formula:
C4H4Br2O2
Molecular Mass:
243.88 g/mol
Names and Synonyms:
1,4-Dibromo-2,3-Butanedione
2,3-Butanedione, 1,4-dibromo-
1,4-Dibromo-2,3-butanedione
NSC 41130
NSC 75722
Identifiers:
SMILES:
O=C(CBr)C(=O)CBr
InChI:
InChI=1S/C4H4Br2O2/c5-1-3(7)4(8)2-6/h1-2H2
Key Properties
Melting Point
117 °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 | 243.88 g/mol | CAS Common Chemistry |
| 243.88199999999998 g/mol | RDKit | |
| 241.857803568 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 |
| Molar Refractivity | 37.602000000000004 | RDKit |
