heptadecafluorooctane-1-sulfonic acid

• ChemBase ID: 106194
• Molecular Formular: C8HF17O3S
• Molecular Mass: 500.1295944
• Monoisotopic Mass: 499.93749463
• SMILES: OS(=O)(=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
• Canonical SMILES: FC(C(C(C(C(S(=O)(=O)O)(F)F)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)F
• InChI: InChI=1S/C8HF17O3S/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28/h(H,26,27,28)
• InChIKey: YFSUTJLHUFNCNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: heptadecafluorooctane-1-sulfonic acid
• IUPAC Systematic name: 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluoro-1-octanesulfonic acid
• IUPAC Traditional name: PFOS; perfluorooctane sulfonate
• Synonyms: Heptadecafluorooctanesulfonic acid; Perfluorooctanesulfonic acid; Heptadecafluorooctanesulfonic acid solution; Heptadecafluoroctan-1-sulfonsyre; 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluoro-1-octanesulfonic acid; Heptadecafluorooctanesulfonic acid; PFOS; PERFLUOROOCTANESULPHONIC ACID; Perfluorooctanesulfonic acid; 十七氟辛烷磺酸; 全氟辛烷磺酸; 十七氟辛烷磺酸 溶液

Database IDs

• CAS Number: 1763-23-1
• EC Number: 200-659-6; 217-179-8
• MDL Number: MFCD00042454
• Beilstein Number: 1813859
• PubChem SID: 24887172; 162089023
• PubChem CID: 74483
• CHEBI ID: 39421
• Chemspider ID: 67068
• KEGG ID: C18142
• Wikipedia Title: Perfluorooctanesulfonic_acid

CALCULATED PROPERTIES

• Acid pKa: -3.3242528
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0534294
• LogD (pH = 7.4): 3.0534291
• Log P: 5.4298277
• Molar Refractivity: 50.9789 cm^3
• Polarizability: 20.93863 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 133 °C at 6 torr
• Flash Point: 11 °C; 51.8 °F
• pKa: <<0

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: RG9701600
• European Hazard Symbols: Corrosive (C); Dangerous for the environment (N); Flammable (F); Nature polluting (N); Toxic (T); Toxic (T)
• UN Number: 1230; 2928; 3261; 3265
• German water hazard class: 1; 3
• Hazard Class: 3; 6.1; 8
• Packing Group: 2; II
• Australian Hazchem: 2XE
• Risk Statements: 11-23/24/25-39/23/24/25; 61-20/22-40-48/25-51/53-64; R:25-34; R61, R20/22, R40, R48/25, R64, R51/53
• Safety Statements: 53-36/37-45-61; 53-45-61; 7-16-36/37-45; S:26-36/37/39-45; S53, S45, S61
• EU Classification: TC2
• EU Hazard Identification Number: 6.1B
• Emergency Response Guidebook(ERG) Number: 154
• EU Index: 607-624-00-8
• GHS Pictograms: GHS02; GHS06; GHS07; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H301-H311-H331-H370; H302-H332-H351-H360-H362-H372-H411; H302-H351-H360-H362-H372-H411
• GHS Precautionary statements: P201-P263-P273-P281-P308 + P313; P210-P260-P280-P301 + P310-P311
• 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; Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1230 3/PG 2; UN 3261 8/PG 2; UN 3265 8/PG 2
• Storage Temperature: 2-8°C

Product Information

• Concentration: ~40% in H2O (T); 100 μg/mL in methanol
• Grade: analytical standard, for environmental analysis
• Linear Formula: CF3(CF2)7SO3H
• Empirical Formula (Hill Notation): C8HF17O3S

DETAILS

Sigma Aldrich - 77283

Packaging
10, 50 mL in glass bottle