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Molecule
1,2-Dibromoethene
CAS: 540-49-8 · C2H2Br2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 540-49-8
- Molecular Formula
- C2H2Br2
- Molecular Mass
- 185.85 g/mol
Identifiers
CAS Registry Number
540-49-8
SMILES
BrC=CBr
InChI Key
UWTUEMKLYAGTNQ-UHFFFAOYSA-N
InChI
InChI=1S/C2H2Br2/c3-1-2-4/h1-2H
Names and Synonyms
- 1,2-Dibromoethene Systematic Name
- Ethene, 1,2-dibromo- Synonym
- Ethylene, 1,2-dibromo- Synonym
- 1,2-Dibromoethene Synonym
- 1,2-Dibromoethylene Synonym
- Acetylene dibromide Synonym
- sym-Dibromoethylene Synonym
- 2-Bromovinyl bromide Synonym
- NSC 8744 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Canonical SMILES | BrC=CBr | CAS Common Chemistry |
| Molecular Mass | 185.85 g/mol | CAS Common Chemistry |
| 185.84599999999998 g/mol | RDKit | |
| 185.846 g/mol | RDKit | |
| Density | 2.21 g/cm³ | CAS Common Chemistry |
| 2.21 g/cm3 @ 17 °C | 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 |
| 2.19 | chempirical lib | |
| Molar Refractivity | 26.993999999999996 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 183.852324264 g/mol | RDKit |
| Boiling Point | 110 °C @ 754 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
120
100
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20
0 ppm
| 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 = 185.85 g/mol; density = 2.210 g/mL. Edit any field — others recompute live.
