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1,1,2-Tribromoethene
CAS: 598-16-3 | C2HBr3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
598-16-3
Molecular Formula:
C2HBr3
Molecular Mass:
264.74 g/mol
Names and Synonyms:
1,1,2-Tribromoethene
Ethene, 1,1,2-tribromo-
Ethene, tribromo-
1,1,2-Tribromoethene
Tribromoethylene
1,1,2-Tribromoethylene
Tribromoethene
NSC 343621
Ethylene, tribromo-
Identifiers:
SMILES:
BrC=C(Br)Br
InChI:
InChI=1S/C2HBr3/c3-1-2(4)5/h1H
Key Properties
Boiling Point
164 °C
CAS Common Chemistry
Melting Point
216-218 °C
CAS Common Chemistry
Density
2.54 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 | 264.74 g/mol | CAS Common Chemistry |
| 264.74199999999996 g/mol | RDKit | |
| 261.762836332 g/mol | RDKit | |
| Density | 2.54 g/cm³ | CAS Common Chemistry |
| 2.5415 g/cm3 @ Temp: 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 |
| Molar Refractivity | 34.864000000000004 | RDKit |
