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Perfluorononanoic Acid
CAS: 375-95-1 | C9HF17O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
375-95-1
Molecular Formula:
C9HF17O2
Molecular Mass:
464.07 g/mol
Names and Synonyms:
Perfluorononanoic Acid
Nonanoic acid, 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-
Nonanoic acid, heptadecafluoro-
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-Heptadecafluorononanoic acid
Perfluoropelargonic acid
Heptadecafluorononanoic acid
Perfluorononanoic acid
C 1800
PFNA
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)C(F)(F)F
InChI:
InChI=1S/C9HF17O2/c10-2(11,1(27)28)3(12,13)4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)26/h(H,27,28)
Key Properties
Melting Point
69-71 °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 | 464.07 g/mol | CAS Common Chemistry |
| 464.07099999999997 g/mol | RDKit | |
| 463.97050901200004 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Perfluorononanoic_acid | 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)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C9HF17O2/c10-2(11,1(27)28)3(12,13)4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)26/h(H,27,28) | CAS Common Chemistry |
| InChI Key | InChIKey=UZUFPBIDKMEQEQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 69-71 °C @ Solvent: Carbon tetrachloride | CAS Common Chemistry |
| Name | Perfluorononanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 5.080400000000001 | RDKit |
| Molar Refractivity | 48.319799999999994 | RDKit |
