2-methoxy-2-methylpropane; trifluoroborane

• ChemBase ID: 149600
• Molecular Formular: C5H12BF3O
• Molecular Mass: 155.9543896
• Monoisotopic Mass: 156.09333006
• SMILES: B(F)(F)F.CC(C)(C)OC
• Canonical SMILES: FB(F)F.COC(C)(C)C
• InChI: InChI=1S/C5H12O.BF3/c1-5(2,3)6-4;2-1(3)4/h1-4H3
• InChIKey: QWGFHWYHOUAXSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-2-methylpropane; trifluoroborane
• IUPAC Traditional name: boron trifluoride; methyl tertiary-butyl ether
• Synonyms: Trifluoro(2-methoxy-2-methylpropane)boron; Boron trifluoride tert-butyl methyl etherate; 三氟化硼-叔丁基甲醚

Database IDs

• CAS Number: 123334-27-0
• MDL Number: MFCD00075226
• PubChem SID: 162243763; 24860926
• PubChem CID: 16212215

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.1785091
• LogD (pH = 7.4): 1.1785091
• Log P: 1.1785091
• Molar Refractivity: 26.8181 cm^3
• Polarizability: 10.631582 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: -29.2 °F; -34 °C
• Density: 1.381 g/mL at 25 °C(lit.)

Safety Information

• European Hazard Symbols: Highly flammable (F+); Toxic (T)
• UN Number: 2924
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 1
• Risk Statements: 12-23/24/25-34
• Safety Statements: 16-26-36/37/39-45
• GHS Pictograms: GHS02; GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H301-H311-H314-H331
• GHS Precautionary statements: P210-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 2924 3/PG 1

Product Information

• Linear Formula: (CH3)3COCH3 · BF3

DETAILS

Sigma Aldrich - 341312

Packaging
25 g in glass bottle
Application
Reactant involved in generation of diborane1