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Molecule
3,3,4,4,5,5-Hexafluorodihydro-2H-Pyran-2,6(3H)-Dione
CAS: 376-68-1 · C5F6O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 376-68-1
- Molecular Formula
- C5F6O3
- Molecular Mass
- 222.04 g/mol
Identifiers
CAS Registry Number
376-68-1
SMILES
O=C1OC(=O)C(F)(F)C(F)(F)C1(F)F
InChI Key
IHYAGCYJVNHXCT-UHFFFAOYSA-N
InChI
InChI=1S/C5F6O3/c6-3(7)1(12)14-2(13)4(8,9)5(3,10)11
Names and Synonyms
- 3,3,4,4,5,5-Hexafluorodihydro-2H-Pyran-2,6(3H)-Dione Systematic Name
- 2H-Pyran-2,6(3H)-dione, 3,3,4,4,5,5-hexafluorodihydro- Synonym
- Glutaric anhydride, hexafluoro- Synonym
- 3,3,4,4,5,5-Hexafluorodihydro-2H-pyran-2,6(3H)-dione Synonym
- Perfluoroglutaric anhydride Synonym
- Hexafluoroglutaric anhydride Synonym
- 3,3,4,4,5,5-Hexafluorooxane-2,6-dione Synonym
- 2,2,3,3,4,4-Hexafluoropentanedioic anhydride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 222.04 g/mol | CAS Common Chemistry |
| 222.03999999999996 g/mol | RDKit | |
| Density | 1.72 g/cm³ | CAS Common Chemistry |
| 1.7231 g/cm3 @ 40 °C | CAS Common Chemistry | |
| Boiling Point | 72 °C | CAS Common Chemistry |
| Canonical SMILES | O=C1OC(=O)C(F)(F)C(F)(F)C1(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C5F6O3/c6-3(7)1(12)14-2(13)4(8,9)5(3,10)11 | CAS Common Chemistry |
| InChI Key | InChIKey=IHYAGCYJVNHXCT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3,3,4,4,5,5-Hexafluorodihydro-2H-pyran-2,6(3H)-dione | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| 43.37 Ų | RDKit | |
| LogP | 0.9756999999999999 | RDKit |
| 0.9757 | RDKit | |
| Molar Refractivity | 25.940000000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 221.97516317999998 g/mol | RDKit |
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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| 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.
External Resources
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MW = 222.04 g/mol; density = 1.720 g/mL. Edit any field — others recompute live.
