Back to Search
Molecule
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 Mass
- 149.40 g/mol
Identifiers
CAS Registry Number
115-20-8
SMILES
OCC(Cl)(Cl)Cl
InChI Key
KPWDGTGXUYRARH-UHFFFAOYSA-N
InChI
InChI=1S/C2H3Cl3O/c3-2(4,5)1-6/h6H,1H2
Names and Synonyms
- 2,2,2-Trichloroethanol Synonym
- Ethanol, 2,2,2-trichloro- Synonym
- 2,2,2-Trichloroethanol Synonym
- 2,2,2-Trichloroethyl alcohol Synonym
- Trichloroethanol Synonym
- Trichlorethanol Synonym
- (Hydroxymethyl)trichloromethane Synonym
- β,β,β-Trichloroethanol Synonym
- NSC 66407 Synonym
- 2,2,2-Trichloroethan-1-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 149.40 g/mol | CAS Common Chemistry |
| 149.404 g/mol | RDKit | |
| 149.395 g/mol | chempirical lib | |
| Density | 1.47 g/cm³ | CAS Common Chemistry |
| 1.4712 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/2,2,2-Trichloroethanol | CAS Common Chemistry |
| Boiling Point | 152 °C | CAS Common Chemistry |
| Canonical SMILES | ClC(Cl)(Cl)CO | CAS Common Chemistry |
| InChI | InChI=1S/C2H3Cl3O/c3-2(4,5)1-6/h6H,1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=KPWDGTGXUYRARH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 19 °C | CAS Common Chemistry |
| Name | Trichloroethanol | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 1.3489 | RDKit |
| Molar Refractivity | 27.375799999999995 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 147.924947756 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 149.40 g/mol; density = 1.470 g/mL. Edit any field — others recompute live.
