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Molecule
Trans-1,4-Dibromo-2-Butene
CAS: 821-06-7 · C4H6Br2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 821-06-7
- Molecular Formula
- C4H6Br2
- Molecular Mass
- 213.90 g/mol
Identifiers
CAS Registry Number
821-06-7
SMILES
BrC/C=C/CBr
InChI Key
RMXLHIUHKIVPAB-OWOJBTEDSA-N
InChI
InChI=1S/C4H6Br2/c5-3-1-2-4-6/h1-2H,3-4H2/b2-1+
Names and Synonyms
- Trans-1,4-Dibromo-2-Butene Synonym
- 2-Butene, 1,4-dibromo-, (2E)- Synonym
- 2-Butene, 1,4-dibromo-, (E)- Synonym
- 2-Butene, 1,4-dibromo-, trans- Synonym
- (2E)-1,4-Dibromo-2-butene Synonym
- trans-1,4-Dibromo-2-butene Synonym
- 1,4-Dibromo-trans-2-butene Synonym
- 1,4-Dibromo-(E)-2-butene Synonym
- (E)-1,4-Dibromo-2-butene Synonym
- 1,4-Dibromo-2-(E)-butene Synonym
- (E)-1,4-Dibromo-2-butene Synonym
- (2E)-1,4-Dibromobut-2-ene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 213.90 g/mol | CAS Common Chemistry |
| 213.89999999999998 g/mol | RDKit | |
| 213.9 g/mol | RDKit | |
| Boiling Point | 203 °C | CAS Common Chemistry |
| Canonical SMILES | BrCC=CCBr | CAS Common Chemistry |
| InChI | InChI=1S/C4H6Br2/c5-3-1-2-4-6/h1-2H,3-4H2/b2-1+ | CAS Common Chemistry |
| InChI Key | InChIKey=RMXLHIUHKIVPAB-OWOJBTEDSA-N | CAS Common Chemistry |
| Melting Point | 53.4 °C | CAS Common Chemistry |
| Name | trans-1,4-Dibromo-2-butene | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.3324000000000007 | RDKit |
| 2.3324 | RDKit | |
| Molar Refractivity | 36.72800000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 211.883624392 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 213.90 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H6Br2.
