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Trifluoroacetaldehyde Ethyl Hemiacetal
CAS: 433-27-2 | C4H7F3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
433-27-2
Molecular Formula:
C4H7F3O2
Molecular Mass:
144.09 g/mol
Names and Synonyms:
Trifluoroacetaldehyde Ethyl Hemiacetal
Ethanol, 1-ethoxy-2,2,2-trifluoro-
1-Ethoxy-2,2,2-trifluoroethanol
Fluoral ethyl hemiacetal
Trifluoroacetaldehyde ethyl hemiacetal
NSC 65431
1-Ethoxy-2,2,2-trifluoroethan-1-ol
Identifiers:
SMILES:
CCOC(O)C(F)(F)F
InChI:
InChI=1S/C4H7F3O2/c1-2-9-3(8)4(5,6)7/h3,8H,2H2,1H3
Key Properties
Boiling Point
104-105 °C @ Press: 746 Torr
CAS Common Chemistry
Density
1.24 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 | 144.09 g/mol | CAS Common Chemistry |
| 144.092 g/mol | RDKit | |
| 144.039814124 g/mol | RDKit | |
| Density | 1.24 g/cm³ | CAS Common Chemistry |
| 1.241 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 104-105 °C @ Press: 746 Torr | CAS Common Chemistry |
| Canonical SMILES | FC(F)(F)C(O)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C4H7F3O2/c1-2-9-3(8)4(5,6)7/h3,8H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KLXJPQNHFFMLIG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Trifluoroacetaldehyde ethyl hemiacetal | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 29.46 Ų | RDKit |
| LogP | 0.9036000000000002 | RDKit |
| Molar Refractivity | 23.687799999999992 | RDKit |
