butyltrimethylazanium; trifluoro[(trifluoromethanesulfonylazanidyl)sulfonyl]methane

• ChemBase ID: 141817
• Molecular Formular: C9H18F6N2O4S2
• Molecular Mass: 396.3706392
• Monoisotopic Mass: 396.06121839
• SMILES: CCCC[N+](C)(C)C.C(F)(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F
• Canonical SMILES: O=S(=O)(C(F)(F)F)[N-]S(=O)(=O)C(F)(F)F.CCCC[N+](C)(C)C
• InChI: InChI=1S/C7H18N.C2F6NO4S2/c1-5-6-7-8(2,3)4;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h5-7H2,1-4H3;/q+1;-1
• InChIKey: XSGKJXQWZSFJEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butyltrimethylazanium; trifluoro[(trifluoromethanesulfonylazanidyl)sulfonyl]methane
• IUPAC Traditional name: bistriflylimide anion; butyltrimethylazanium
• Synonyms: Butyltrimethylammonium bis(trifluoromethylsulfonyl)imide; 丁基三甲基铵双(三氟甲磺酰)亚胺

Database IDs

• CAS Number: 258273-75-5
• MDL Number: MFCD12761449
• Beilstein Number: 9971934
• PubChem SID: 162236051
• PubChem CID: 12991988

CALCULATED PROPERTIES

• Acid pKa: -0.54394513
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.0732763
• LogD (pH = 7.4): 3.0732765
• Log P: 2.1652188
• Molar Refractivity: 31.3346 cm^3
• Polarizability: 14.158181 Å^3
• Polar Surface Area: 77.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Nature polluting (N); Toxic (T)
• German water hazard class: 3
• Risk Statements: 24/25-34-51/53
• Safety Statements: 26-36/37/39-45-61
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-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

Product Information

• Purity: ≥98.5% (T); 99%
• Impurities: ≤0.2% water
• Antion Traces: bromide (Br-): ≤25 mg/kg; chloride (Cl-): ≤25 mg/kg; fluoride (F-): ≤10 mg/kg; nitrate (NO3-): ≤25 mg/kg; phosphate (PO43-): ≤10 mg/kg; sulfate (SO42-): ≤25 mg/kg
• Empirical Formula (Hill Notation): C9H18F6N2O4S2

DETAILS

Sigma Aldrich - 713007

Packaging
5, 50 g in poly bottle