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2,2,2-Trichloroethanol
CAS: 115-20-8 | C2H3Cl3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
115-20-8
Molecular Formula:
C2H3Cl3O
Molecular Weight:
149.404 g/mol
Names and Synonyms:
2,2,2-Trichloroethanol
Ethanol, 2,2,2-trichloro-
2,2,2-Trichloroethanol
2,2,2-Trichloroethyl alcohol
Trichloroethanol
Trichlorethanol
(Hydroxymethyl)trichloromethane
β,β,β-Trichloroethanol
NSC 66407
2,2,2-Trichloroethan-1-ol
Identifiers:
SMILES:
OCC(Cl)(Cl)Cl
InChI:
InChI=1S/C2H3Cl3O/c3-2(4,5)1-6/h6H,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 | 149.40 g/mol | Legacy Database |
| density | 1.47 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/2,2,2-Trichloroethanol None | Legacy Database |
| cas-boiling-point | 152 °C None | Legacy Database |
| cas-canonical-smile | ClC(Cl)(Cl)CO None | Legacy Database |
| cas-density | 1.4712 g/cm3 @ Temp: 25 °C None | Legacy Database |
| cas-inchi | InChI=1S/C2H3Cl3O/c3-2(4,5)1-6/h6H,1H2 None | Legacy Database |
| cas-inchi-key | InChIKey=KPWDGTGXUYRARH-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 19 °C None | Legacy Database |
| cas-name | Trichloroethanol None | Legacy Database |
| wikipedia-name | 2,2,2-Trichloroethanol None | Legacy Database |
| LogP | 1.3489 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 149.404 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 147.924947756 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 20.23 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 27.375799999999995 | RDKit |
