(dimethyloxo)trifluoro-λ5-borane

• ChemBase ID: 147086
• Molecular Formular: C2H6BF3O
• Molecular Mass: 113.8746496
• Monoisotopic Mass: 114.04637987
• SMILES: [B-]([O+](C)C)(F)(F)F
• Canonical SMILES: F[B-]([O+](C)C)(F)F
• InChI: InChI=1S/C2H6BF3O/c1-7(2)3(4,5)6/h1-2H3
• InChIKey: FOWZWMGLMYVYDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (dimethyloxo)trifluoro-λ^5-borane
• IUPAC Traditional name: (dimethyloxo)trifluoro-λ^5-borane
• Synonyms: (Dimethyl ether)trifluoroboron; Boron trifluoride methyl etherate; 三氟化硼二甲醚

Database IDs

• CAS Number: 353-42-4
• EC Number: 206-532-1
• MDL Number: MFCD00013192
• Beilstein Number: 3613739
• PubChem SID: 24853093; 162241277
• PubChem CID: 2724165

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -1.8315
• LogD (pH = 7.4): -1.8315
• Log P: -1.8315
• Molar Refractivity: 29.0122 cm^3
• Polarizability: 8.325938 Å^3
• Polar Surface Area: 13.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -15 °C(lit.)
• Boiling Point: 126-127 °C(lit.)
• Flash Point: 143.6 °F; 62 °C
• Auto Ignition Point: 455 °F
• Density: 1.239 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.308(lit.)

Safety Information

• RTECS: ED8400000
• European Hazard Symbols: Corrosive (C); Flammable (F)
• UN Number: 2965
• German water hazard class: 3
• Hazard Class: 4.3
• Packing Group: 1
• Risk Statements: 14/15-34
• Safety Statements: 16-26-28-36/37/39-45
• GHS Pictograms: GHS02; GHS05
• GHS Signal Word: Danger
• Explode Limits: 21.6 %
• GHS Hazard statements: H260-H314
• GHS Precautionary statements: P223-P231 + P232-P280-P305 + P351 + P338-P370 + P378-P422
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2965 4.3/PG 1

Product Information

• Linear Formula: BF3 · O(CH3)2

DETAILS

Sigma Aldrich - 218847

Packaging
50 g in glass bottle
Application
Reactant or reagent involved in:
• Deconvoluting the chemical reaction kinetics of platinum-silver ligand exchange1
• Synthesis of neurogenic ganglioside LLG-3 from starfish via glycosylation reactions2
• Synthesis of peloruside via lactonization and relay ring-closing metathesis cyclization3
• FRET for monitoring Pd-catalyzed nucleophilic allylic substitution reactions4
• Single molecuel imaging of fluorophore-tagged palldium(II) complexes5
• β-elimination and rearrangement reactions for synthesis of exocyclic vinyl ethers6