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Ammonium Perfluorooctanoate
CAS: 3825-26-1 | C8H4F15NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3825-26-1
Molecular Formula:
C8H4F15NO2
Molecular Mass:
431.09 g/mol
Names and Synonyms:
Ammonium Perfluorooctanoate
Octanoic acid, 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-, ammonium salt (1:1)
Octanoic acid, pentadecafluoro-, ammonium salt
Ammonium perfluorocaprylate
Ammonium perfluorooctanoate
Ammonium pentadecafluorooctanoate
Fluorad FC 143
FC 143
Perfluorooctanoic acid ammonium salt
DS 101
Unidyne DS 101
FC 1015
FX 1006
CXR 1002
Pentadecafluorooctanoic acid ammonium salt
Ammonium perfluorooctoate
Identifiers:
SMILES:
N.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.H3N/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);1H3
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 | 431.09 g/mol | CAS Common Chemistry |
| 431.09499999999997 g/mol | RDKit | |
| 431.00025166800003 g/mol | RDKit | |
| 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.N | CAS Common Chemistry |
| InChI | InChI=1S/C8HF15O2.H3N/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);1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YOALFLHFSFEMLP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ammonium perfluorooctanoate | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 72.3 Ų | RDKit |
| LogP | 4.6071 | RDKit |
| Molar Refractivity | 48.39489999999999 | RDKit |
