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Molecule
(2E)-2,3-Dibromo-2-Butene-1,4-Diol
CAS: 21285-46-1 · C4H6Br2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 21285-46-1
- Molecular Formula
- C4H6Br2O2
- Molecular Mass
- 245.90 g/mol
Identifiers
CAS Registry Number
21285-46-1
SMILES
OC/C(Br)=C(Br)CO
InChI Key
MELXIJRBKWTTJH-ONEGZZNKSA-N
InChI
InChI=1S/C4H6Br2O2/c5-3(1-7)4(6)2-8/h7-8H,1-2H2/b4-3+
Names and Synonyms
- (2E)-2,3-Dibromo-2-Butene-1,4-Diol Synonym
- 2-Butene-1,4-diol, 2,3-dibromo-, (2E)- Synonym
- 2-Butene-1,4-diol, 2,3-dibromo-, (E)- Synonym
- (2E)-2,3-Dibromo-2-butene-1,4-diol Synonym
- trans-2,3-Dibromo-2-butene-1,4-diol Synonym
- (2E)-2,3-Dibromobut-2-ene-1,4-diol Synonym
- (E)-2,3-Dibromobut-2-ene-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/b4-3+ | CAS Common Chemistry |
| InChI Key | InChIKey=MELXIJRBKWTTJH-ONEGZZNKSA-N | CAS Common Chemistry |
| Name | (2E)-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
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| 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 = 245.90 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H6Br2O2.
