Perfluorooctanoic acid
Properties
- Molecular formula
- C8HF15O2
- Molar mass
- 414.07 g/mol
- Exact mass
- 413.9737 Da
- Density
- 1.792 g/mL (at 20 °C)
- Melting point
- 52–54 °C
- Boiling point
- 189 °C
- pKa
- 1.3, 2.8
- Water solubility
- 3.3 g/L (25 °C)
- logP
- 4.45Crippen estimate
- Polar surface area
- 37.3 Ų
- H-bond donors / acceptors
- 1 / 1
- Rotatable bonds
- 6
Hazards
Danger
- H302 Harmful if swallowedAcute toxicity, oral
- H318 Causes serious eye damageSerious eye damage/eye irritation
- H332 Harmful if inhaledAcute toxicity, inhalation
- H351 Suspected of causing cancerCarcinogenicity
- H360D May damage the unborn childReproductive toxicity
- H362 May cause harm to breast-fed childrenReproductive toxicity, effects on or via lactation
- H372 Causes damage to organs through prolonged or repeated exposureSpecific target organ toxicity, repeated exposure
Harmonised EU classification (CLP Annex VI, index 607-704-00-2), via PubChem.
Precautionary statements
P203, P260, P261, P263, P264, P264+P265, P270, P271, P280, P301+P317, P304+P340, P305+P354+P338, P317, P318, P319, P330, P405, P501
Identifiers
CAS number
335-67-1SMILES
O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)FInChIKey
SNGREZUHAYWORS-UHFFFAOYSA-NInChI
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)Weigh it out
Type any one amount. The others follow from the molar mass and density.
Names and synonyms
14 names · show all
- 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
- 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
Work with Perfluorooctanoic acid
Predict the NMR spectrum1H and 13C shifts with multiplicities
Make a solutionWhat to weigh for any molarity and volume
Check drug-likenessLipinski, Veber and lead-likeness
Boiling point under vacuumAt any pressure, from its normal boiling point
Isotope patternExact mass and the mass spectrum pattern
Stereoisomers, salts and isotopologues
The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.
Similar compounds
Perfluorooctadecanoic acid16517-11-6100 % similar
Perfluorohexanoic acid307-24-4100 % similar
Perfluorododecanoic acid307-55-1100 % similar
Perfluorodecanoic acid335-76-2100 % similar
Perfluoroheptanoic acid375-85-9100 % similar
Perfluorononanoic acid375-95-1100 % similar
Perfluorotetradecanoic acid376-06-7100 % similar
Perfluorohexadecanoic acid67905-19-5100 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds