tetrabutylazanium hydrate fluoride

• ChemBase ID: 140658
• Molecular Formular: C16H38FNO
• Molecular Mass: 279.4774232
• Monoisotopic Mass: 279.29374306
• SMILES: CCCC[N+](CCCC)(CCCC)CCCC.O.[F-]
• Canonical SMILES: CCCC[N+](CCCC)(CCCC)CCCC.O.[F-]
• InChI: InChI=1S/C16H36N.FH.H2O/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;;/h5-16H2,1-4H3;1H;1H2/q+1;;/p-1
• InChIKey: UQCWXKSHRQJGPH-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: tetrabutylazanium hydrate fluoride
• IUPAC Traditional name: tetrabutylammonium hydrate fluoride
• Synonyms: TBAF; Tetrabutylammonium fluoride hydrate; 四丁基氟化铵 水合物

Database IDs

• CAS Number: 22206-57-1
• MDL Number: MFCD00149980
• PubChem SID: 162234899; 24854487
• PubChem CID: 16211673

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: 12
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62-63 °C(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 1759
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 34
• Safety Statements: 26-27-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• 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
• RID/ADR: UN 1759 8/PG 3

Product Information

• Purity: 98%
• Linear Formula: [CH3(CH2)3]4NF·xH2O

DETAILS

Sigma Aldrich - 241512

Application
Reagent used to prepare terminal olefins from primary alkyl iodides.5
Reactant for preparation of:
• Double clathrate hydrates at high pressures1
• Cellulose ethers2
• Terminal olefins via dehydrohalogenation reactions3
• Neutral and zwitterionic 3-carboranyl thymidine analogues for boron neutron capture therapy4
Packaging
10, 100 g in poly bottle