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1,1,2,2-Tetrachloroethane-D2
CAS: 33685-54-0 | C2H2Cl4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
33685-54-0
Molecular Formula:
C2H2Cl4
Molecular Mass:
169.86 g/mol
Names and Synonyms:
1,1,2,2-Tetrachloroethane-D2
Ethane-1,2-d2, 1,1,2,2-tetrachloro-
1,1,2,2-Tetrachloroethane-1,2-d2
sym-Tetrachlorodideuterioethane
1,1,2,2-Tetrachloroethane-d2
1,1,2,2-Tetrachloro-1,2-d2-ethane
1,1,2,2-Tetrachloro-1,2-dideuterioethane
Identifiers:
SMILES:
[2H]C(Cl)(Cl)C([2H])(Cl)Cl
InChI:
InChI=1S/C2H2Cl4/c3-1(4)2(5)6/h1-2H/i1D,2D
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 | 169.86 g/mol | CAS Common Chemistry |
| 169.862203556 g/mol | RDKit | |
| 167.90361427599998 g/mol | RDKit | |
| Canonical SMILES | ClC(Cl)C(Cl)Cl | CAS Common Chemistry |
| InChI | InChI=1S/C2H2Cl4/c3-1(4)2(5)6/h1-2H/i1D,2D | CAS Common Chemistry |
| InChI Key | InChIKey=QPFMBZIOSGYJDE-QDNHWIQGSA-N | CAS Common Chemistry |
| Name | 1,1,2,2-Tetrachloroethane-d2 | 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 | 2.5938 | RDKit |
| Molar Refractivity | 30.988 | RDKit |
