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Perfluoroheptanoic Acid
CAS: 375-85-9 | C7HF13O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
375-85-9
Molecular Formula:
C7HF13O2
Molecular Mass:
364.06 g/mol
Names and Synonyms:
Perfluoroheptanoic Acid
Heptanoic acid, 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-
Heptanoic acid, tridecafluoro-
2,2,3,3,4,4,5,5,6,6,7,7,7-Tridecafluoroheptanoic acid
Perfluoroenanthic acid
Perfluoroheptanoic acid
Tridecafluoroheptanoic acid
Perfluoro-n-heptanoic acid
PFHpA
Identifiers:
SMILES:
O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChI:
InChI=1S/C7HF13O2/c8-2(9,1(21)22)3(10,11)4(12,13)5(14,15)6(16,17)7(18,19)20/h(H,21,22)
Key Properties
Boiling Point
177 °C
CAS Common Chemistry
Melting Point
31-36 °C @ Solvent: Carbon tetrachloride
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 | 364.06 g/mol | CAS Common Chemistry |
| 364.05699999999996 g/mol | RDKit | |
| 363.97689613200004 g/mol | RDKit | |
| Boiling Point | 177 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C7HF13O2/c8-2(9,1(21)22)3(10,11)4(12,13)5(14,15)6(16,17)7(18,19)20/h(H,21,22) | CAS Common Chemistry |
| InChI Key | InChIKey=ZWBAMYVPMDSJGQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 31-36 °C @ Solvent: Carbon tetrachloride | CAS Common Chemistry |
| Name | Perfluoroheptanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 3.8098 | RDKit |
| Molar Refractivity | 38.4258 | RDKit |
