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2,2,2-Trifluoroethanol
CAS: 75-89-8 | C2H3F3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
75-89-8
Molecular Formula:
C2H3F3O
Molecular Weight:
100.03900000000002 g/mol
Names and Synonyms:
2,2,2-Trifluoroethanol
2,2,2-Trifluoroethan-1-ol
NSC 451
TFE
2,2,2-Trifluoroethyl alcohol
β,β,β-Trifluoroethyl alcohol
2,2,2-Trifluoroethanol
Ethanol, 2,2,2-trifluoro-
Identifiers:
SMILES:
OCC(F)(F)F
InChI:
InChI=1S/C2H3F3O/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 | 100.04 g/mol | Legacy Database |
| density | 1.41 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/2,2,2-Trifluoroethanol None | Legacy Database |
| cas-boiling-point | 74 °C None | Legacy Database |
| cas-canonical-smile | FC(F)(F)CO None | Legacy Database |
| cas-density | 1.4106 g/cm3 @ Temp: 0 °C None | Legacy Database |
| cas-inchi | InChI=1S/C2H3F3O/c3-2(4,5)1-6/h6H,1H2 None | Legacy Database |
| cas-inchi-key | InChIKey=RHQDFWAXVIIEBN-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -43.5 °C None | Legacy Database |
| cas-name | 2,2,2-Trifluoroethanol None | Legacy Database |
| wikipedia-name | 2,2,2-Trifluoroethanol None | Legacy Database |
| LogP | 0.5410000000000001 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 100.03900000000002 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 100.013599376 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 | 13.140800000000002 | RDKit |
