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Hexafluoroglutaric Acid
CAS: 376-73-8 | C5H2F6O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
376-73-8
Molecular Formula:
C5H2F6O4
Molecular Mass:
240.05 g/mol
Names and Synonyms:
Hexafluoroglutaric Acid
Pentanedioic acid, 2,2,3,3,4,4-hexafluoro-
Glutaric acid, hexafluoro-
Pentanedioic acid, hexafluoro-
2,2,3,3,4,4-Hexafluoropentanedioic acid
Perfluoroglutaric acid
Hexafluoroglutaric acid
2,2,3,3,4,4-Hexafluoroglutaric acid
NSC 6826
Identifiers:
SMILES:
O=C(O)C(F)(F)C(F)(F)C(F)(F)C(=O)O
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)
Key Properties
Boiling Point
134 °C
CAS Common Chemistry
Melting Point
80 °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 | 240.05 g/mol | CAS Common Chemistry |
| 240.05499999999998 g/mol | RDKit | |
| 239.985727864 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 | RDKit |
