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Molecule
1,4-Bis(2,2,2-Trifluoroethoxy)Benzene
CAS: 66300-61-6 · C10H8F6O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 66300-61-6
- Molecular Formula
- C10H8F6O2
- Molecular Mass
- 274.16 g/mol
Identifiers
CAS Registry Number
66300-61-6
SMILES
FC(F)(F)COc1ccc(OCC(F)(F)F)cc1
InChI Key
ZHUBFESHPMGIDZ-UHFFFAOYSA-N
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
Names and Synonyms
- 1,4-Bis(2,2,2-Trifluoroethoxy)Benzene Synonym
- Benzene, 1,4-bis(2,2,2-trifluoroethoxy)- Synonym
- 1,4-Bis(2,2,2-trifluoroethoxy)benzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 274.16 g/mol | CAS Common Chemistry |
| 274.15999999999997 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 |
| 3.5688 | RDKit | |
| Molar Refractivity | 49.542000000000016 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 274.042848816 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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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.
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MW = 274.16 g/mol. Edit any field — others recompute live.
