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Trifluoroacetaldehyde Methyl Hemiacetal
CAS: 431-46-9 | C3H5F3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
431-46-9
Molecular Formula:
C3H5F3O2
Molecular Weight:
130.06500000000003 g/mol
Names and Synonyms:
Trifluoroacetaldehyde Methyl Hemiacetal
Ethanol, 2,2,2-trifluoro-1-methoxy-
2,2,2-Trifluoro-1-methoxyethanol
Fluoral methyl hemiacetal
Trifluoroacetaldehyde methyl hemiacetal
1-Methoxy-2,2,2-trifluoroethanol
2,2,2-Trifluoro-1-methoxyethan-1-ol
Identifiers:
SMILES:
COC(O)C(F)(F)F
InChI:
InChI=1S/C3H5F3O2/c1-8-2(7)3(4,5)6/h2,7H,1H3
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 | 130.07 g/mol | Legacy Database |
| cas-boiling-point | 96-96.5 °C @ Press: 729 Torr None | Legacy Database |
| cas-canonical-smile | FC(F)(F)C(O)OC None | Legacy Database |
| cas-inchi | InChI=1S/C3H5F3O2/c1-8-2(7)3(4,5)6/h2,7H,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=GWTBCUWZAVMAQV-UHFFFAOYSA-N None | Legacy Database |
| LogP | 0.5135000000000001 | RDKit |
| cas-name | Trifluoroacetaldehyde methyl hemiacetal None | Legacy Database |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 130.06500000000003 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 130.02416406 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 29.46 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 19.0708 | RDKit |
