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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 Mass:
116.04 g/mol
Names and Synonyms:
2,2,2-Trifluoro-1,1-Ethanediol
1,1-Ethanediol, 2,2,2-trifluoro-
Acetaldehyde, trifluoro-, hydrate
Fluoral hydrate
2,2,2-Trifluoro-1,1-ethanediol
Trifluoroacetaldehyde hydrate
2,2,2-Trifluoroacetaldehyde hydrate
Trifluoroethanal hydrate
NSC 146025
Identifiers:
SMILES:
OC(O)C(F)(F)F
InChI:
InChI=1S/C2H3F3O2/c3-2(4,5)1(6)7/h1,6-7H
Key Properties
Boiling Point
105-106 °C
CAS Common Chemistry
Melting Point
68-70 °C
CAS Common Chemistry
Density
1.49 g/cm³
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 116.04 g/mol | CAS Common Chemistry |
| 116.03800000000001 g/mol | RDKit | |
| 116.008513996 g/mol | RDKit | |
| Density | 1.49 g/cm³ | CAS Common Chemistry |
| 1.49 g/cm3 | CAS Common Chemistry | |
| Boiling Point | 105-106 °C | CAS Common Chemistry |
| Canonical SMILES | FC(F)(F)C(O)O | CAS Common Chemistry |
| InChI | InChI=1S/C2H3F3O2/c3-2(4,5)1(6)7/h1,6-7H | CAS Common Chemistry |
| InChI Key | InChIKey=VGJWVEYTYIBXIA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 68-70 °C | CAS Common Chemistry |
| Name | 2,2,2-Trifluoro-1,1-ethanediol | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 40.46 Ų | RDKit |
| LogP | -0.14060000000000006 | RDKit |
| Molar Refractivity | 14.2806 | RDKit |
