pentadecafluorooctanoic acid

• ChemBase ID: 8259
• Molecular Formular: C8HF15O2
• Molecular Mass: 414.068388
• Monoisotopic Mass: 413.97370257
• SMILES: C(C(=O)O)(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: OC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• 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)
• InChIKey: SNGREZUHAYWORS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentadecafluorooctanoic acid
• IUPAC Traditional name: perfluorooctanoic acid
• Synonyms: PFOA; Perfluorooctanoic acid; Perfluorocaprylic acid solution; Perfluorooctanoic acid solution; Pentadecafluorooctanoic acid solution; perfluorooctanoic acid; PFOd; C8, perfluorooctanoatd; FC-143, F-n-octanoic acid; PFO; Pentadecafluorooctanoic acid; Perfluorooctanoic acid 97%; Perfluorooctanoic acid 99%; Perfluorooctanoic acid 98%; Perfluorocaprylic acid; Pentadecafluorooctanoic acid; Perfluorooctanoic acid 95%; PERFLUOROOCTANOIC ACID; Pentadecafluorooctanoic acid; 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctanoic Acid; A 5717; EF 201; Eftop EF 201; NSC 95114; Pentadecafluoro-n-octanoic Acid; Perfluoro-1-heptanecarboxylic Acid; Perfluoroheptanecarboxylic Acid; n-Perfluorooctanoic Acid; 全氟辛酸; 十五氟八碳酸; 十五氟辛酸; 全氟辛酸; 全氟辛酸 溶液; 十五氟八碳酸 溶液; 十五氟辛酸 溶液; 十五氟辛酸

Database IDs

• CAS Number: 335-67-1
• EC Number: 206-397-9; 200-659-6
• MDL Number: MFCD00004174
• Beilstein Number: 1809678
• PubChem SID: 24850346; 160971566; 24887130
• PubChem CID: 9554
• CHEBI ID: 35549
• CHEMBL: 172988
• Chemspider ID: 9180
• Wikipedia Title: Perfluorooctanoic_acid

CALCULATED PROPERTIES

• Acid pKa: -4.198617
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5833719
• LogD (pH = 7.4): 1.5833716
• Log P: 5.112839
• Molar Refractivity: 41.6619 cm^3
• Polarizability: 16.71582 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: polar organic; solvents; soluble, 9.5 g/L (PFO) in water
• Apperance: colorless liquid
• Melting Point: 40–50 °C; 55°C; 55-56 °C(lit.); 55-56°C; 55-60°C; 58-60°C; 58-60°C; 59-60°C
• Boiling Point: 189 °C/736 mmHg(lit.); 189°C; 189°C/736mm; 189–192 °C; 189-192°C; 189-192°C
• Flash Point: 11 °C; 51.8 °F; none°C
• Density: 0.90; 1.7; 1.700; 1.8 g/cm^3
• pKa: ~0

Safety Information

• Storage Warning: Corrosive/Harmful; Corrosive/Harmful/Hygroscopic/Store under Argon; IRRITANT, CORROSIVE
• RTECS: RH0781000
• European Hazard Symbols: Corrosive (C); Flammable (F); Toxic (T)
• UN Number: 1230; 3261; UN3261
• German water hazard class: 1; 2
• Hazard Class: 3; 8
• Packing Group: 2; 3; III
• Risk Statements: 11-23/24/25-39/23/24/25; 22-34-52/53; 34; R22 R34 R52/53
• Safety Statements: 26-36/37/39-45; 7-16-36/37-45; S26 S36/37/39 S45
• TSCA Listed: true; 是
• GHS Pictograms: GHS02; GHS05; GHS06; GHS07; GHS08
• GHS Signal Word: Danger
• Main Hazard: Strong Acid, Causes Burns
• GHS Hazard statements: H225-H301-H311-H331-H370; H302-H314; H314-H318
• GHS Precautionary statements: P210-P260-P280-P301 + P310-P311; P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges; Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1230 3/PG 2; UN 3261 8/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥90% (T); 95%; 96%; 98%
• Concentration: 100 μg/mL in methanol
• Grade: analytical standard, for environmental analysis; technical
• Linear Formula: CF3(CF2)6COOH

DETAILS

Apollo Scientific Ltd - PC5380

Very active fluorosurfactant with high stability

Apollo Scientific Ltd - PC5375

n-isomer. Very active fluorosurfactant with high stability.

Apollo Scientific Ltd - PC5370

Less than 80% n-isomer, balance other C-8 isomers.

Sigma Aldrich - 171468

Packaging
5, 25 g in glass bottle

Toronto Research Chemicals - P286500

Perfluorooctanoic acid is a perfluoroalkyl isotopomeric compound. Perfluorooctanoic acid (PFOA) is one of the most commonly used perfluorinated compounds. Being a persistent environmental pollutant, it can accumulate in human tissues via various exposure

REFERENCES

• Biegel, L., et al.: Toxicol. Sci., 60, 44 (2001)
• Girault, I., et al.: Clin. Cancer Res., 9, 4415 (2001)
• Bauer, M., et al.: Cell Tissue Res., 324, 423 (2001)
• Aniagu, S., et al.: Toxicology, 256, 143 (2001)