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1,1′-Dimethyl 2,2′-[(1,1,2,2-Tetrafluoro-1,2-Ethanediyl)Bis(Oxy)]Bis[2,2-Difluoroacetate]
CAS: 24647-20-9 | C8H6F8O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
24647-20-9
Molecular Formula:
C8H6F8O6
Molecular Mass:
350.11 g/mol
Names and Synonyms:
1,1′-Dimethyl 2,2′-[(1,1,2,2-Tetrafluoro-1,2-Ethanediyl)Bis(Oxy)]Bis[2,2-Difluoroacetate]
Acetic acid, 2,2′-[(1,1,2,2-tetrafluoro-1,2-ethanediyl)bis(oxy)]bis[2,2-difluoro-, 1,1′-dimethyl ester
Acetic acid, [(tetrafluoroethylene)dioxy]bis[difluoro-, dimethyl ester
Acetic acid, 2,2′-[(1,1,2,2-tetrafluoro-1,2-ethanediyl)bis(oxy)]bis[2,2-difluoro-, dimethyl ester
1,1′-Dimethyl 2,2′-[(1,1,2,2-tetrafluoro-1,2-ethanediyl)bis(oxy)]bis[2,2-difluoroacetate]
Dimethyl perfluoro-3,6-dioxasuberimidate
Identifiers:
SMILES:
COC(=O)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(=O)OC
InChI:
InChI=1S/C8H6F8O6/c1-19-3(17)5(9,10)21-7(13,14)8(15,16)22-6(11,12)4(18)20-2/h1-2H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
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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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 350.11 g/mol | CAS Common Chemistry |
| 350.11400000000003 g/mol | RDKit | |
| 350.00366367199996 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(=O)OC | CAS Common Chemistry |
| InChI | InChI=1S/C8H6F8O6/c1-19-3(17)5(9,10)21-7(13,14)8(15,16)22-6(11,12)4(18)20-2/h1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QSOLRJAJYGNQPD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,1′-Dimethyl 2,2′-[(1,1,2,2-tetrafluoro-1,2-ethanediyl)bis(oxy)]bis[2,2-difluoroacetate] | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 71.06 Ų | RDKit |
| LogP | 1.7368 | RDKit |
| Molar Refractivity | 45.990000000000016 | RDKit |
