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Molecule
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
Identifiers
CAS Registry Number
335-67-1
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)F
InChI Key
SNGREZUHAYWORS-UHFFFAOYSA-N
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)
Names and Synonyms
- Perfluorooctanoic Acid Synonym
- Octanoic acid, 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro- Synonym
- Octanoic acid, pentadecafluoro- Synonym
- 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctanoic acid Synonym
- Perfluorocaprylic acid Synonym
- Perfluorooctanoic acid Synonym
- Perfluoroheptanecarboxylic acid Synonym
- Pentadecafluorooctanoic acid Synonym
- Pentadecafluoro-n-octanoic acid Synonym
- n-Perfluorooctanoic acid Synonym
- Eftop EF 201 Synonym
- EF 201 Synonym
- NSC 95114 Synonym
- Perfluoro-1-heptanecarboxylic acid Synonym
- A 5717 Synonym
- PFOA Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 414.06 g/mol | CAS Common Chemistry |
| 414.06399999999996 g/mol | RDKit | |
| 414.064 g/mol | RDKit | |
| Density | 1.79 g/cm³ | CAS Common Chemistry |
| 1.792 g/cm3 @ 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 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.875 | RDKit |
| 0.88 | chempirical lib | |
| Exact Mass | 413.97370257200004 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 = 414.06 g/mol; density = 1.790 g/mL. Edit any field — others recompute live.
