tetrabutylazanium trifluoromethanesulfonate

• ChemBase ID: 99155
• Molecular Formular: C17H36F3NO3S
• Molecular Mass: 391.5328496
• Monoisotopic Mass: 391.23679968
• SMILES: [N+](CCCC)(CCCC)(CCCC)CCCC.S(=O)(=O)(C(F)(F)F)[O-]
• Canonical SMILES: FC(S(=O)(=O)[O-])(F)F.CCCC[N+](CCCC)(CCCC)CCCC
• InChI: InChI=1S/C16H36N.CHF3O3S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;2-1(3,4)8(5,6)7/h5-16H2,1-4H3;(H,5,6,7)/q+1;/p-1
• InChIKey: YNJQKNVVBBIPBA-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: tetrabutylazanium trifluoromethanesulfonate
• IUPAC Traditional name: tetrabutylammonium ion triflate; tetrabutylammonium triflate
• Synonyms: Tetra-n-butylammonium triflate; Tetra-n-butylammonium trifluoromethanesulfonate; Tetrakis(but-1-yl)ammonium triflate; Tetrakis(but-1-yl)ammonium trifluoromethanesulphonate 99%; Tetrabutylammonium triflate; Trifluoromethanesulfonic acid tetrabutylammonium salt; Tetrabutylammonium trifluoromethanesulfonate; 四正丁基三氟甲磺酸铵; 三氟甲磺酸 四丁基铵盐; 四正丁铵三氟甲磺酸盐; 四丁基三氟甲磺酸铵

Database IDs

• CAS Number: 35895-70-6
• EC Number: 252-783-5
• MDL Number: MFCD00042585
• Beilstein Number: 4172978
• PubChem SID: 24888807; 162085447
• PubChem CID: 2733306

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: 13
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: methanol: soluble0.1 g/mL, clear, colorless
• Melting Point: 110-114 °C; 112-113 °C(lit.); 112-113°C; 112-115°C; 113-116 °C

Safety Information

• Storage Warning: Hygroscopic; Irritant/Hygroscopic/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥99.0% (T); 99%
• Grade: electrochemical grade; puriss.
• Linear Formula: (CH3CH2CH2CH2)4N(CF3SO3)

DETAILS

Apollo Scientific Ltd - PC6636

JOC., 37, 3968 (1972): supporting electrolyte in aproticsolvents for organic electrochemistry

Sigma Aldrich - 86888

Other Notes
Reagent used together with NBS for the activation of thioglycosides1
Packaging
10, 50 g in glass bottle

Sigma Aldrich - 86895

Application
Non-oxidizing supporting electrolyte

REFERENCES

• Supporting electrolyte for organic electrochemistry in aprotic solvents, having good solubility and a high degree of chemical inertness: J. Org. Chem., 37, 3968 (1972).