Back to Search
Molecule
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
Identifiers
CAS Registry Number
79-27-6
SMILES
BrC(Br)C(Br)Br
InChI Key
QXSZNDIIPUOQMB-UHFFFAOYSA-N
InChI
InChI=1S/C2H2Br4/c3-1(4)2(5)6/h1-2H
Names and Synonyms
- Tetrabromoethane Common Name
- Ethane, 1,1,2,2-tetrabromo- Synonym
- 1,1,2,2-Tetrabromoethane Synonym
- Acetylene tetrabromide Synonym
- Muthmann's liquid Synonym
- TBE Synonym
- 1,1,2,2-Tetrabromoethylene Synonym
- NSC 406889 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 345.65 g/mol | CAS Common Chemistry |
| 345.654 g/mol | RDKit | |
| Density | 2.97 g/cm³ | CAS Common Chemistry |
| 2.9656 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Tetrabromoethane | 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 |
| 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 |
| 3.2182 | RDKit | |
| Molar Refractivity | 43.284000000000006 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 341.688998464 g/mol | RDKit |
| Boiling Point | 151 °C @ 54 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 345.65 g/mol; density = 2.970 g/mL. Edit any field — others recompute live.
