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Molecule
2,3-Dibromo-2-Butene-1,4-Diol
CAS: 3234-02-4 · C4H6Br2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3234-02-4
- Molecular Formula
- C4H6Br2O2
- Molecular Mass
- 245.90 g/mol
Identifiers
CAS Registry Number
3234-02-4
SMILES
OCC(Br)=C(Br)CO
InChI Key
MELXIJRBKWTTJH-UHFFFAOYSA-N
InChI
InChI=1S/C4H6Br2O2/c5-3(1-7)4(6)2-8/h7-8H,1-2H2
Names and Synonyms
- 2,3-Dibromo-2-Butene-1,4-Diol Systematic Name
- 2-Butene-1,4-diol, 2,3-dibromo- Synonym
- 2,3-Dibromo-2-butene-1,4-diol Synonym
- NSC 76595 Synonym
- 2,3-Dibormo-2-butene-1,4-diol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 245.90 g/mol | CAS Common Chemistry |
| 245.898 g/mol | RDKit | |
| Canonical SMILES | BrC(=C(Br)CO)CO | CAS Common Chemistry |
| InChI | InChI=1S/C4H6Br2O2/c5-3(1-7)4(6)2-8/h7-8H,1-2H2 | CAS Common Chemistry |
| InChI Key | InChIKey=MELXIJRBKWTTJH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 117 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 2,3-Dibromo-2-butene-1,4-diol | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 40.46 Ų | RDKit |
| LogP | 0.9723999999999999 | RDKit |
| 0.9724 | RDKit | |
| Molar Refractivity | 39.051600000000015 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 243.873453632 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 245.90 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H6Br2O2.
