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1,4-Dibromo-2-Butene
CAS: 6974-12-5 | C4H6Br2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6974-12-5
Molecular Formula:
C4H6Br2
Molecular Mass:
213.90 g/mol
Names and Synonyms:
1,4-Dibromo-2-Butene
2-Butene, 1,4-dibromo-
1,4-Dibromo-2-butene
NSC 23187
Identifiers:
SMILES:
BrCC=CCBr
InChI:
InChI=1S/C4H6Br2/c5-3-1-2-4-6/h1-2H,3-4H2
Key Properties
Boiling Point
47-48.2 °C
CAS Common Chemistry
Melting Point
53-54 °C
CAS Common Chemistry
Density
1.38 g/cm³
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 | |
| Density | 1.38 g/cm³ | CAS Common Chemistry |
| 1.3777 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 47-48.2 °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 | CAS Common Chemistry |
| InChI Key | InChIKey=RMXLHIUHKIVPAB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 53-54 °C | CAS Common Chemistry |
| Name | 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 |
