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1-Ethoxy-2,2-Difluoroethanol
CAS: 148992-43-2 | C4H8F2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
148992-43-2
Molecular Formula:
C4H8F2O2
Molecular Weight:
126.102 g/mol
Names and Synonyms:
1-Ethoxy-2,2-Difluoroethanol
α,α-Difluoroacetaldehyde ethyl hemiacetal
2,2-Difluoroacetaldehyde ethyl hemiacetal
Difluoroacetaldehyde ethyl hemiacetal
1-Ethoxy-2,2-difluoroethanol
Ethanol, 1-ethoxy-2,2-difluoro-
Identifiers:
SMILES:
CCOC(O)C(F)F
InChI:
InChI=1S/C4H8F2O2/c1-2-8-4(7)3(5)6/h3-4,7H,2H2,1H3
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 |
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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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 126.102 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 126.049235936 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 | 3 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 29.46 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.6064 | RDKit |
| molecular_mass | 126.10 g/mol | Legacy Database |
| cas-canonical-smile | FC(F)C(O)OCC None | Legacy Database |
| cas-inchi | InChI=1S/C4H8F2O2/c1-2-8-4(7)3(5)6/h3-4,7H,2H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=WEEOMNFWRCDRJI-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 1-Ethoxy-2,2-difluoroethanol None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 23.636799999999994 | RDKit |
