(dibutyloxo)trifluoro-λ5-borane

• ChemBase ID: 151240
• Molecular Formular: C8H18BF3O
• Molecular Mass: 198.0341296
• Monoisotopic Mass: 198.14028026
• SMILES: [B-]([O+](CCCC)CCCC)(F)(F)F
• Canonical SMILES: F[B-]([O+](CCCC)CCCC)(F)F
• InChI: InChI=1S/C8H18BF3O/c1-3-5-7-13(8-6-4-2)9(10,11)12/h3-8H2,1-2H3
• InChIKey: SLFVZPFCQQKCNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (dibutyloxo)trifluoro-λ^5-borane
• IUPAC Traditional name: (dibutyloxo)trifluoro-λ^5-borane
• Synonyms: Boron trifluoride butyl ether; Boron trifluoride butyl etherate; Dibutyl ether-boron trifluoride; Trifluoroboron dibutyl etherate; Boron trifluoride dibutyl etherate; 三氟化硼二丁醚

Database IDs

• CAS Number: 593-04-4
• EC Number: 209-783-5
• MDL Number: MFCD00013195
• PubChem SID: 24858637; 162245396
• PubChem CID: 71311508

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.5833
• LogD (pH = 7.4): 0.5833
• Log P: 0.5833
• Molar Refractivity: 56.7594 cm^3
• Polarizability: 19.137014 Å^3
• Polar Surface Area: 13.59 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 158 °F; 70 °C
• Density: 0.959 g/mL at 25 °C(lit.)

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 3264
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 23/24/25-34
• Safety Statements: 26-27-36/37/39-45
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H314-H331
• GHS Precautionary statements: P261-P280-P301 + P310-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 3264 8/PG 2

Product Information

• Linear Formula: [CH3(CH2)3]2O·BF3

DETAILS

Sigma Aldrich - 307912

Packaging
100 mL in Sure/Seal™