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2,2,2-Trifluoro-1,1-Ethanediol
CAS: 421-53-4 | C2H3F3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
421-53-4
Molecular Formula:
C2H3F3O2
Molecular Weight:
116.03800000000001 g/mol
Names and Synonyms:
2,2,2-Trifluoro-1,1-Ethanediol
NSC 146025
Trifluoroethanal hydrate
2,2,2-Trifluoroacetaldehyde hydrate
Trifluoroacetaldehyde hydrate
2,2,2-Trifluoro-1,1-ethanediol
Fluoral hydrate
Acetaldehyde, trifluoro-, hydrate
1,1-Ethanediol, 2,2,2-trifluoro-
Identifiers:
SMILES:
OC(O)C(F)(F)F
InChI:
InChI=1S/C2H3F3O2/c3-2(4,5)1(6)7/h1,6-7H
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 |
|---|---|---|
| cas-melting-point | 68-70 °C None | Legacy Database |
| cas-name | 2,2,2-Trifluoro-1,1-ethanediol None | Legacy Database |
| molecular_mass | 116.04 g/mol | Legacy Database |
| density | 1.49 g/cm³ | Legacy Database |
| cas-boiling-point | 105-106 °C None | Legacy Database |
| cas-canonical-smile | FC(F)(F)C(O)O None | Legacy Database |
| cas-density | 1.49 g/cm3 None | Legacy Database |
| cas-inchi | InChI=1S/C2H3F3O2/c3-2(4,5)1(6)7/h1,6-7H None | Legacy Database |
| cas-inchi-key | InChIKey=VGJWVEYTYIBXIA-UHFFFAOYSA-N None | Legacy Database |
| LogP | -0.14060000000000006 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 116.03800000000001 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 116.008513996 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 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 | 40.46 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 14.2806 | RDKit |
