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1,1,2-Trichloroethane
CAS: 79-00-5 | C2H3Cl3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
79-00-5
Molecular Formula:
C2H3Cl3
Molecular Weight:
133.405 g/mol
Names and Synonyms:
1,1,2-Trichloroethane
NSC 405074
Trichloroethane
β-T
1,2,2-Trichloroethane
Vinyltrichloride
β-Trichloroethane
1,1,2-Trichloroethane
Ethane, 1,1,2-trichloro-
Identifiers:
SMILES:
ClCC(Cl)Cl
InChI:
InChI=1S/C2H3Cl3/c3-1-2(4)5/h2H,1H2
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 133.41 g/mol | Legacy Database |
| density | 1.44 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/1,1,2-Trichloroethane None | Legacy Database |
| cas-boiling-point | 113.8 °C @ Press: 760 Torr None | Legacy Database |
| cas-canonical-smile | ClCC(Cl)Cl None | Legacy Database |
| cas-density | 1.4416 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C2H3Cl3/c3-1-2(4)5/h2H,1H2 None | Legacy Database |
| cas-inchi-key | InChIKey=UBOXGVDOUJQMTN-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -36.6 °C None | Legacy Database |
| cas-name | 1,1,2-Trichloroethane None | Legacy Database |
| wikipedia-name | 1,1,2-Trichloroethane None | Legacy Database |
| LogP | 2.0289 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 133.405 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 131.930033136 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 5 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 0 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 0.0 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 26.213999999999995 | RDKit |
