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Molecule
1,1,2-Trichloroethane
CAS: 79-00-5 · C2H3Cl3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 79-00-5
- Molecular Formula
- C2H3Cl3
- Molecular Mass
- 133.41 g/mol
Identifiers
CAS Registry Number
79-00-5
SMILES
ClCC(Cl)Cl
InChI Key
UBOXGVDOUJQMTN-UHFFFAOYSA-N
InChI
InChI=1S/C2H3Cl3/c3-1-2(4)5/h2H,1H2
Names and Synonyms
- 1,1,2-Trichloroethane Systematic Name
- Ethane, 1,1,2-trichloro- Synonym
- 1,1,2-Trichloroethane Synonym
- β-Trichloroethane Synonym
- Vinyltrichloride Synonym
- 1,2,2-Trichloroethane Synonym
- β-T Synonym
- Trichloroethane Synonym
- NSC 405074 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 133.41 g/mol | CAS Common Chemistry |
| 133.405 g/mol | RDKit | |
| 133.396 g/mol | chempirical lib | |
| Density | 1.44 g/cm³ | CAS Common Chemistry |
| 1.4416 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/1,1,2-Trichloroethane | CAS Common Chemistry |
| Canonical SMILES | ClCC(Cl)Cl | CAS Common Chemistry |
| InChI | InChI=1S/C2H3Cl3/c3-1-2(4)5/h2H,1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=UBOXGVDOUJQMTN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -36.6 °C | CAS Common Chemistry |
| Name | 1,1,2-Trichloroethane | CAS Common Chemistry |
| Heavy Atom Count | 5 | 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 | 2.0289 | RDKit |
| Molar Refractivity | 26.213999999999995 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 131.930033136 g/mol | RDKit |
| Boiling Point | 113.8 °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 = 133.41 g/mol; density = 1.440 g/mL. Edit any field — others recompute live.
