nonafluorobutane-1-sulfonic acid

• ChemBase ID: 8864
• Molecular Formular: C4HF9O3S
• Molecular Mass: 300.0995688
• Monoisotopic Mass: 299.95026887
• SMILES: C(S(=O)(=O)O)(C(C(C(F)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: FC(C(C(S(=O)(=O)O)(F)F)(F)F)(C(F)(F)F)F
• InChI: InChI=1S/C4HF9O3S/c5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h(H,14,15,16)
• InChIKey: JGTNAGYHADQMCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: nonafluorobutane-1-sulfonic acid
• IUPAC Systematic name: 1,1,2,2,3,3,4,4,4-Nonafluorobutane-1-sulfonic acid
• IUPAC Traditional name: perfluorobutanesulfonic acid
• Synonyms: 1,1,2,2,3,3,4,4,4-Nonafluorobutane-1-sulphonic acid; Perfluorobutane-1-sulphonic acid; Nonafluorobutanesulfonic acid; 1,1,2,2,3,3,4,4,4-Nonafluorobutane-1-sulfonic acid; Nonafluorobutane-1-sulfonic acid; FC-98; Nonaflate; Nonafluorobutanesulphonic acid; Perfluorobutane sulfonate; PFBS; Perfluorobutanesulfonic acid; 全氟-1-丁磺酸

Database IDs

• CAS Number: 59933-66-3; 375-73-5
• EC Number: 206-793-1
• MDL Number: MFCD01320794
• PubChem SID: 160972171; 24880050
• PubChem CID: 67815
• Chemspider ID: 61132
• Wikipedia Title: Perfluorobutanesulfonic_acid

CALCULATED PROPERTIES

• Acid pKa: -3.314291
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.2508584
• LogD (pH = 7.4): 0.25085825
• Log P: 2.627257
• Molar Refractivity: 32.3069 cm^3
• Polarizability: 13.286682 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76–84 °C
• Boiling Point: 112-114 °C/14 mmHg(lit.); 211 °C; 76-84°C/0.1mm
• Flash Point: none°C
• Density: 1.811; 1.811 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.3230(lit.)

Safety Information

• Storage Warning: CORROSIVE; Corrosive/Harmful/Moisture Sensitive/Keep Cold/Store under Argon
• RTECS: EK5930000
• European Hazard Symbols: Corrosive (C)
• UN Number: 3094, 3265; 3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 14-22-34; R34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3265 8/PG 2
• Supplemental Hazard Statements: Reacts violently with water.
• Storage Temperature: 2-8°C

Product Information

• Purity: 95+%; 97%
• Linear Formula: CF3(CF2)3SO3H

DETAILS

Apollo Scientific Ltd - PC9086

Nonaflates are slightly more reactive towards nucleophilic displacements than triflates.

Sigma Aldrich - 562629

Packaging
5, 25 g in glass bottle