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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
Names and Synonyms:
Trans-1,4-Dibromo-2-Butene
2-Butene, 1,4-dibromo-, (2E)-
2-Butene, 1,4-dibromo-, (E)-
2-Butene, 1,4-dibromo-, trans-
(2E)-1,4-Dibromo-2-butene
trans-1,4-Dibromo-2-butene
1,4-Dibromo-trans-2-butene
1,4-Dibromo-(E)-2-butene
(E)-1,4-Dibromo-2-butene
1,4-Dibromo-2-(E)-butene
(E)-1,4-Dibromo-2-butene
(2E)-1,4-Dibromobut-2-ene
Identifiers:
SMILES:
BrC/C=C/CBr
InChI:
InChI=1S/C4H6Br2/c5-3-1-2-4-6/h1-2H,3-4H2/b2-1+
Key Properties
Boiling Point
203 °C
CAS Common Chemistry
Melting Point
53.4 °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 | 213.90 g/mol | CAS Common Chemistry |
| 213.89999999999998 g/mol | RDKit | |
| 211.883624392 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 |
| Molar Refractivity | 36.72800000000001 | RDKit |
