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Tetrabromoethane
CAS: 79-27-6 | C2H2Br4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
79-27-6
Molecular Formula:
C2H2Br4
Molecular Mass:
345.65 g/mol
Names and Synonyms:
Tetrabromoethane
Ethane, 1,1,2,2-tetrabromo-
1,1,2,2-Tetrabromoethane
Acetylene tetrabromide
Muthmann's liquid
TBE
1,1,2,2-Tetrabromoethylene
NSC 406889
Identifiers:
SMILES:
BrC(Br)C(Br)Br
InChI:
InChI=1S/C2H2Br4/c3-1(4)2(5)6/h1-2H
Key Properties
Boiling Point
151 °C @ Press: 54 Torr
CAS Common Chemistry
Melting Point
0 °C
CAS Common Chemistry
Density
2.97 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 | 345.65 g/mol | CAS Common Chemistry |
| 345.654 g/mol | RDKit | |
| 341.688998464 g/mol | RDKit | |
| Density | 2.97 g/cm³ | CAS Common Chemistry |
| 2.9656 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Tetrabromoethane | CAS Common Chemistry |
| Boiling Point | 151 °C @ Press: 54 Torr | CAS Common Chemistry |
| Canonical SMILES | BrC(Br)C(Br)Br | CAS Common Chemistry |
| InChI | InChI=1S/C2H2Br4/c3-1(4)2(5)6/h1-2H | CAS Common Chemistry |
| InChI Key | InChIKey=QXSZNDIIPUOQMB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 0 °C | CAS Common Chemistry |
| Name | 1,1,2,2-Tetrabromoethane | CAS Common Chemistry |
| Tetrabromoethane | CAS Common Chemistry | |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.2182000000000004 | RDKit |
| Molar Refractivity | 43.284000000000006 | RDKit |
