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Molecule
1,2-Dibromo-1,1,2,2-Tetrachloroethane
CAS: 630-25-1 · C2Br2Cl4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 630-25-1
- Molecular Formula
- C2Br2Cl4
- Molecular Mass
- 325.64 g/mol
Identifiers
CAS Registry Number
630-25-1
SMILES
ClC(Cl)(Br)C(Cl)(Cl)Br
InChI Key
WJUKOGPNGRUXMG-UHFFFAOYSA-N
InChI
InChI=1S/C2Br2Cl4/c3-1(5,6)2(4,7)8
Names and Synonyms
- 1,2-Dibromo-1,1,2,2-Tetrachloroethane Systematic Name
- Ethane, 1,2-dibromo-1,1,2,2-tetrachloro- Synonym
- 1,2-Dibromo-1,1,2,2-tetrachloroethane Synonym
- DBTCE Synonym
- 1,2-Dibromotetrachloroethane Synonym
- sym-Dibromotetrachloroethane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 325.64 g/mol | CAS Common Chemistry |
| 325.642 g/mol | RDKit | |
| 325.63 g/mol | chempirical lib | |
| Canonical SMILES | ClC(Cl)(Br)C(Cl)(Cl)Br | CAS Common Chemistry |
| InChI | InChI=1S/C2Br2Cl4/c3-1(5,6)2(4,7)8 | CAS Common Chemistry |
| InChI Key | InChIKey=WJUKOGPNGRUXMG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 202.5 °C | CAS Common Chemistry |
| Name | 1,2-Dibromo-1,1,2,2-tetrachloroethane | CAS Common Chemistry |
| Heavy Atom Count | 8 | 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 | 4.039 | RDKit |
| Molar Refractivity | 46.728 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 321.71208492 g/mol | RDKit |
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
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MW = 325.64 g/mol. Edit any field — others recompute live.
