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1,2-Dibromoethene
CAS: 540-49-8 | C2H2Br2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
540-49-8
Molecular Formula:
C2H2Br2
Molecular Mass:
185.85 g/mol
Names and Synonyms:
1,2-Dibromoethene
Ethene, 1,2-dibromo-
Ethylene, 1,2-dibromo-
1,2-Dibromoethene
1,2-Dibromoethylene
Acetylene dibromide
sym-Dibromoethylene
2-Bromovinyl bromide
NSC 8744
Identifiers:
SMILES:
BrC=CBr
InChI:
InChI=1S/C2H2Br2/c3-1-2-4/h1-2H
Key Properties
Boiling Point
110 °C @ Press: 754 Torr
CAS Common Chemistry
Melting Point
-53 °C
CAS Common Chemistry
Density
2.21 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 | 185.85 g/mol | CAS Common Chemistry |
| 185.84599999999998 g/mol | RDKit | |
| 183.852324264 g/mol | RDKit | |
| Density | 2.21 g/cm³ | CAS Common Chemistry |
| 2.21 g/cm3 @ Temp: 17 °C | CAS Common Chemistry | |
| Boiling Point | 110 °C @ Press: 754 Torr | CAS Common Chemistry |
| Canonical SMILES | BrC=CBr | CAS Common Chemistry |
| InChI | InChI=1S/C2H2Br2/c3-1-2-4/h1-2H | CAS Common Chemistry |
| InChI Key | InChIKey=UWTUEMKLYAGTNQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -53 °C | CAS Common Chemistry |
| Name | 1,2-Dibromoethene | CAS Common Chemistry |
| Heavy Atom Count | 4 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.2474 | RDKit |
| Molar Refractivity | 26.993999999999996 | RDKit |
