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Perfluorooctanoic Acid
CAS: 335-67-1 | C8HF15O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
335-67-1
Molecular Formula:
C8HF15O2
Molecular Mass:
414.06 g/mol
Names and Synonyms:
Perfluorooctanoic Acid
Octanoic acid, 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-
Octanoic acid, pentadecafluoro-
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctanoic acid
Perfluorocaprylic acid
Perfluorooctanoic acid
Perfluoroheptanecarboxylic acid
Pentadecafluorooctanoic acid
Pentadecafluoro-n-octanoic acid
n-Perfluorooctanoic acid
Eftop EF 201
EF 201
NSC 95114
Perfluoro-1-heptanecarboxylic acid
A 5717
PFOA
Identifiers:
SMILES:
O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChI:
InChI=1S/C8HF15O2/c9-2(10,1(24)25)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23/h(H,24,25)
Key Properties
Boiling Point
189 °C
CAS Common Chemistry
Melting Point
52-54 °C
CAS Common Chemistry
Density
1.79 g/cm³
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 | 414.06 g/mol | CAS Common Chemistry |
| 414.06399999999996 g/mol | RDKit | |
| 413.97370257200004 g/mol | RDKit | |
| Density | 1.79 g/cm³ | CAS Common Chemistry |
| 1.792 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Perfluorooctanoic_acid | CAS Common Chemistry |
| Boiling Point | 189 °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)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C8HF15O2/c9-2(10,1(24)25)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23/h(H,24,25) | CAS Common Chemistry |
| InChI Key | InChIKey=SNGREZUHAYWORS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 52-54 °C | CAS Common Chemistry |
| Name | Perfluorooctanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 4.4451 | RDKit |
| Molar Refractivity | 43.3728 | RDKit |
