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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
Names and Synonyms:
2,3-Dibromo-2-Butene-1,4-Diol
2-Butene-1,4-diol, 2,3-dibromo-
2,3-Dibromo-2-butene-1,4-diol
NSC 76595
2,3-Dibormo-2-butene-1,4-diol
Identifiers:
SMILES:
OCC(Br)=C(Br)CO
InChI:
InChI=1S/C4H6Br2O2/c5-3(1-7)4(6)2-8/h7-8H,1-2H2
Key Properties
Melting Point
117 °C @ Solvent: Ethanol
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 | 245.90 g/mol | CAS Common Chemistry |
| 245.898 g/mol | RDKit | |
| 243.873453632 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 |
| Molar Refractivity | 39.051600000000015 | RDKit |
