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1,4-Bis(2,2,2-Trifluoroethoxy)Benzene
CAS: 66300-61-6 | C10H8F6O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
66300-61-6
Molecular Formula:
C10H8F6O2
Molecular Mass:
274.16 g/mol
Names and Synonyms:
1,4-Bis(2,2,2-Trifluoroethoxy)Benzene
Benzene, 1,4-bis(2,2,2-trifluoroethoxy)-
1,4-Bis(2,2,2-trifluoroethoxy)benzene
Identifiers:
SMILES:
FC(F)(F)COc1ccc(OCC(F)(F)F)cc1
InChI:
InChI=1S/C10H8F6O2/c11-9(12,13)5-17-7-1-2-8(4-3-7)18-6-10(14,15)16/h1-4H,5-6H2
Key Properties
Melting Point
70 °C
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 | 274.16 g/mol | CAS Common Chemistry |
| 274.15999999999997 g/mol | RDKit | |
| 274.042848816 g/mol | RDKit | |
| Canonical SMILES | FC(F)(F)COC1=CC=C(OCC(F)(F)F)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H8F6O2/c11-9(12,13)5-17-7-1-2-8(4-3-7)18-6-10(14,15)16/h1-4H,5-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ZHUBFESHPMGIDZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 70 °C | CAS Common Chemistry |
| Name | 1,4-Bis(2,2,2-trifluoroethoxy)benzene | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 18.46 Ų | RDKit |
| LogP | 3.5688000000000013 | RDKit |
| Molar Refractivity | 49.542000000000016 | RDKit |
