trifluoro(oxolan-1-ium-1-yl)boranuide

• ChemBase ID: 147981
• Molecular Formular: C4H8BF3O
• Molecular Mass: 139.9119296
• Monoisotopic Mass: 140.06202994
• SMILES: [B-]([O+]1CCCC1)(F)(F)F
• Canonical SMILES: F[B-]([O+]1CCCC1)(F)F
• InChI: InChI=1S/C4H8BF3O/c6-5(7,8)9-3-1-2-4-9/h1-4H2
• InChIKey: XYMZNNGTHKHCJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: trifluoro(oxolan-1-ium-1-yl)boranuide
• IUPAC Traditional name: trifluoro(oxolan-1-ium-1-yl)boranuide
• Synonyms: Boron trifluoride tetrahydrofuran complex; 三氟化硼四氢呋喃络合物

Database IDs

• CAS Number: 462-34-0
• EC Number: 207-325-9
• MDL Number: MFCD00040372
• PubChem SID: 162242161; 24867185
• PubChem CID: 60146129

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -1.5059
• LogD (pH = 7.4): -1.5059
• Log P: -1.5059
• Molar Refractivity: 36.5532 cm^3
• Polarizability: 11.20785 Å^3
• Polar Surface Area: 13.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 11-13 °C(lit.)
• Boiling Point: 180 °C(lit.)
• Flash Point: 197.6 °F; 92 °C
• Density: 1.268 g/mL at 25 °C(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3265
• German water hazard class: 1
• Hazard Class: 8
• Packing Group: 2
• 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: 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

Product Information

• Contains: >0.5% sulfur dioxide as peroxide formation suppressor
• Linear Formula: BF3 · THF

DETAILS

Sigma Aldrich - 434280

Application
Used extensively as a polymerization initiator.7,8
Reactant or reagent involved in:
• Deoxofluorination of alcohols and carbonyls1
• Synthesis of methacrylate-PEG-methacrylate-boron trifluoride self-doped gel polymer electrolytes2
• Hydroboration-oxidation of divinylferrocene3Reagent involved in the synthesis of biologically active molecules such as:
• NK1 receptor antagonists4
• Complex polyketide natural products5
• Selective serotonin reuptake inhibitors6
Packaging
100, 500 mL in glass bottle