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Molecule
Hexafluoroglutaric Acid
CAS: 376-73-8 · C5H2F6O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 376-73-8
- Molecular Formula
- C5H2F6O4
- Molecular Mass
- 240.05 g/mol
Identifiers
CAS Registry Number
376-73-8
SMILES
O=C(O)C(F)(F)C(F)(F)C(F)(F)C(=O)O
InChI Key
CCUWGJDGLACFQT-UHFFFAOYSA-N
InChI
InChI=1S/C5H2F6O4/c6-3(7,1(12)13)5(10,11)4(8,9)2(14)15/h(H,12,13)(H,14,15)
Names and Synonyms
- Hexafluoroglutaric Acid Common Name
- Pentanedioic acid, 2,2,3,3,4,4-hexafluoro- Synonym
- Glutaric acid, hexafluoro- Synonym
- Pentanedioic acid, hexafluoro- Synonym
- 2,2,3,3,4,4-Hexafluoropentanedioic acid Synonym
- Perfluoroglutaric acid Synonym
- Hexafluoroglutaric acid Synonym
- 2,2,3,3,4,4-Hexafluoroglutaric acid Synonym
- NSC 6826 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 240.05 g/mol | CAS Common Chemistry |
| 240.05499999999998 g/mol | RDKit | |
| 240.055 g/mol | RDKit | |
| Boiling Point | 134 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C(F)(F)C(F)(F)C(F)(F)C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C5H2F6O4/c6-3(7,1(12)13)5(10,11)4(8,9)2(14)15/h(H,12,13)(H,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=CCUWGJDGLACFQT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 80 °C | CAS Common Chemistry |
| Name | Hexafluoroglutaric acid | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 74.6 Ų | RDKit |
| LogP | 1.0615 | RDKit |
| Molar Refractivity | 30.1126 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 239.985727864 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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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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.
External Resources
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MW = 240.05 g/mol. Edit any field — others recompute live.
