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Molecule
1,1,2-Tribromoethene
CAS: 598-16-3 · C2HBr3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 598-16-3
- Molecular Formula
- C2HBr3
- Molecular Mass
- 264.74 g/mol
Identifiers
CAS Registry Number
598-16-3
SMILES
BrC=C(Br)Br
InChI Key
OZVJKTHTULCNHB-UHFFFAOYSA-N
InChI
InChI=1S/C2HBr3/c3-1-2(4)5/h1H
Names and Synonyms
- 1,1,2-Tribromoethene Synonym
- Ethene, 1,1,2-tribromo- Synonym
- Ethene, tribromo- Synonym
- 1,1,2-Tribromoethene Synonym
- Tribromoethylene Synonym
- 1,1,2-Tribromoethylene Synonym
- Tribromoethene Synonym
- NSC 343621 Synonym
- Ethylene, tribromo- Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 264.74 g/mol | CAS Common Chemistry |
| 264.74199999999996 g/mol | RDKit | |
| 264.742 g/mol | RDKit | |
| Density | 2.54 g/cm³ | CAS Common Chemistry |
| 2.5415 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Boiling Point | 164 °C | CAS Common Chemistry |
| Canonical SMILES | BrC=C(Br)Br | CAS Common Chemistry |
| InChI | InChI=1S/C2HBr3/c3-1-2(4)5/h1H | CAS Common Chemistry |
| InChI Key | InChIKey=OZVJKTHTULCNHB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 216-218 °C | CAS Common Chemistry |
| Name | 1,1,2-Tribromoethene | CAS Common Chemistry |
| Heavy Atom Count | 5 | 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 | 2.9699999999999998 | RDKit |
| 2.97 | RDKit | |
| 2.94 | chempirical lib | |
| Molar Refractivity | 34.864000000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 261.762836332 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 264.74 g/mol; density = 2.540 g/mL. Edit any field — others recompute live.
