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Molecule
1,1,1,2-Tetrachloroethane
CAS: 630-20-6 · C2H2Cl4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 630-20-6
- Molecular Formula
- C2H2Cl4
- Molecular Mass
- 167.85 g/mol
Identifiers
CAS Registry Number
630-20-6
SMILES
ClCC(Cl)(Cl)Cl
InChI Key
QVLAWKAXOMEXPM-UHFFFAOYSA-N
InChI
InChI=1S/C2H2Cl4/c3-1-2(4,5)6/h1H2
Names and Synonyms
- 1,1,1,2-Tetrachloroethane Systematic Name
- HCC 130a Synonym
- F 130a Synonym
- Tetrachloroethane Synonym
- Ethane, 1,1,1,2-tetrachloro- Synonym
- 1,1,1,2-Tetrachloroethane Synonym
- (Chloromethyl)trichloromethane Synonym
- TCA Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 167.85 g/mol | CAS Common Chemistry |
| 167.838 g/mol | chempirical lib | |
| Density | 1.54 g/cm³ | CAS Common Chemistry |
| 1.5406 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/1,1,1,2-Tetrachloroethane | CAS Common Chemistry |
| Canonical SMILES | ClCC(Cl)(Cl)Cl | CAS Common Chemistry |
| InChI | InChI=1S/C2H2Cl4/c3-1-2(4,5)6/h1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=QVLAWKAXOMEXPM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -70.2 °C | CAS Common Chemistry |
| Name | 1,1,1,2-Tetrachloroethane | CAS Common Chemistry |
| Heavy Atom Count | 6 | 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 | 2.5954000000000006 | RDKit |
| 2.5954 | RDKit | |
| Molar Refractivity | 31.009999999999998 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 165.891060784 g/mol | RDKit |
| Boiling Point | 130.5 °C @ 760 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 167.85 g/mol; density = 1.540 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C2H2Cl4.
