tetrabutylazanium nonafluorobutane-1-sulfonate

• ChemBase ID: 152598
• Molecular Formular: C20H36F9NO3S
• Molecular Mass: 541.5553688
• Monoisotopic Mass: 541.227219
• SMILES: CCCC[N+](CCCC)(CCCC)CCCC.C(C(C(F)(F)S(=O)(=O)[O-])(F)F)(C(F)(F)F)(F)F
• Canonical SMILES: FC(C(C(S(=O)(=O)[O-])(F)F)(F)F)(C(F)(F)F)F.CCCC[N+](CCCC)(CCCC)CCCC
• InChI: InChI=1S/C16H36N.C4HF9O3S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h5-16H2,1-4H3;(H,14,15,16)/q+1;/p-1
• InChIKey: VECGWISURDHBJL-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: tetrabutylazanium nonafluorobutane-1-sulfonate
• IUPAC Traditional name: tetrabutylammonium nonafluorobutane-1-sulfonate
• Synonyms: Perfluorobutanesulfonic acid tetrabutylammonium salt; Tetrabutylammonium perfluorobutanesulfonate; Tetrabutylammonium nonafluorobutanesulfonate; 全氟丁烷磺酸 四丁基铵盐; 四丁基全氟丁烷磺酸铵; 九氟丁磺酸四丁基铵

Database IDs

• CAS Number: 108427-52-7
• MDL Number: MFCD00216747
• Beilstein Number: 5219877
• PubChem SID: 24888821; 162246743
• PubChem CID: 16218637

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.3234289
• LogD (pH = 7.4): 1.3234289
• Log P: 1.3234289
• Molar Refractivity: 91.3961 cm^3
• Polarizability: 31.734425 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 50-53 °C

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0%
• Linear Formula: (CH3CH2CH2CH2)4N(CF3CF2CF2CF2SO3)

DETAILS

Sigma Aldrich - 86909

Other Notes
Ionic liquid1,2
Packaging
5 g in poly bottle