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(1,1,2,2-Tetrafluoroethoxy)Benzene
CAS: 350-57-2 | C8H6F4O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
350-57-2
Molecular Formula:
C8H6F4O
Molecular Mass:
194.13 g/mol
Names and Synonyms:
(1,1,2,2-Tetrafluoroethoxy)Benzene
Benzene, (1,1,2,2-tetrafluoroethoxy)-
Phenetole, α,α,β,β-tetrafluoro-
(1,1,2,2-Tetrafluoroethoxy)benzene
1,1,2,2-Tetrafluoroethyl phenyl ether
Phenyl α,α,β,β-tetrafluoroethyl ether
4-(1,1,2,2-Tetrafluoroethoxy)benzene
Identifiers:
SMILES:
FC(F)C(F)(F)Oc1ccccc1
InChI:
InChI=1S/C8H6F4O/c9-7(10)8(11,12)13-6-4-2-1-3-5-6/h1-5,7H
Key Properties
Boiling Point
102 °C @ Press: 100 Torr
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 | 194.13 g/mol | CAS Common Chemistry |
| 194.12700000000004 g/mol | RDKit | |
| 194.035477692 g/mol | RDKit | |
| Boiling Point | 102 °C @ Press: 100 Torr | CAS Common Chemistry |
| Canonical SMILES | FC(F)C(F)(F)OC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H6F4O/c9-7(10)8(11,12)13-6-4-2-1-3-5-6/h1-5,7H | CAS Common Chemistry |
| InChI Key | InChIKey=GRDIVJPQARIBNZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | (1,1,2,2-Tetrafluoroethoxy)benzene | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 2.923300000000001 | RDKit |
| Molar Refractivity | 38.021000000000015 | RDKit |
