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Molecule
(1,1,2,2-Tetrafluoroethoxy)Benzene
CAS: 350-57-2 · C8H6F4O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 350-57-2
- Molecular Formula
- C8H6F4O
- Molecular Mass
- 194.13 g/mol
Identifiers
CAS Registry Number
350-57-2
SMILES
FC(F)C(F)(F)Oc1ccccc1
InChI Key
GRDIVJPQARIBNZ-UHFFFAOYSA-N
InChI
InChI=1S/C8H6F4O/c9-7(10)8(11,12)13-6-4-2-1-3-5-6/h1-5,7H
Names and Synonyms
- (1,1,2,2-Tetrafluoroethoxy)Benzene Synonym
- Benzene, (1,1,2,2-tetrafluoroethoxy)- Synonym
- Phenetole, α,α,β,β-tetrafluoro- Synonym
- (1,1,2,2-Tetrafluoroethoxy)benzene Synonym
- 1,1,2,2-Tetrafluoroethyl phenyl ether Synonym
- Phenyl α,α,β,β-tetrafluoroethyl ether Synonym
- 4-(1,1,2,2-Tetrafluoroethoxy)benzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 194.13 g/mol | CAS Common Chemistry |
| 194.12700000000004 g/mol | RDKit | |
| 194.127 g/mol | RDKit | |
| 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 |
| 2.9233 | RDKit | |
| 2.92 | chempirical lib | |
| Molar Refractivity | 38.021000000000015 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 194.035477692 g/mol | RDKit |
| Boiling Point | 102 °C @ 100 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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100
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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.
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MW = 194.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H6F4O.
