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Molecule
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
Identifiers
CAS Registry Number
375-95-1
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 Key
UZUFPBIDKMEQEQ-UHFFFAOYSA-N
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)
Names and Synonyms
- Perfluorononanoic Acid Common Name
- Nonanoic acid, 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro- Synonym
- Nonanoic acid, heptadecafluoro- Synonym
- 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-Heptadecafluorononanoic acid Synonym
- Perfluoropelargonic acid Synonym
- Heptadecafluorononanoic acid Synonym
- Perfluorononanoic acid Synonym
- C 1800 Synonym
- PFNA Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 464.07 g/mol | CAS Common Chemistry |
| 464.07099999999997 g/mol | RDKit | |
| 464.071 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 |
| 5.0804 | RDKit | |
| Molar Refractivity | 48.319799999999994 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8889 | RDKit |
| 0.89 | chempirical lib | |
| Exact Mass | 463.97050901200004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 464.07 g/mol. Edit any field — others recompute live.
