bromo({[4-(trifluoromethoxy)phenyl]methyl})magnesium

• ChemBase ID: 140605
• Molecular Formular: C8H6BrF3MgO
• Molecular Mass: 279.3368496
• Monoisotopic Mass: 277.94045317
• SMILES: c1cc(ccc1C[Mg]Br)OC(F)(F)F
• Canonical SMILES: Br[Mg]Cc1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C8H6F3O.BrH.Mg/c1-6-2-4-7(5-3-6)12-8(9,10)11;;/h2-5H,1H2;1H;/q;;+1/p-1
• InChIKey: KMBXMKJQUFWBEE-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: bromo({[4-(trifluoromethoxy)phenyl]methyl})magnesium
• IUPAC Traditional name: bromo({[4-(trifluoromethoxy)phenyl]methyl})magnesium
• Synonyms: 4-(Trifluoromethoxy)benzylmagnesium bromide solution; 4-(三氟甲氧基)苄基溴化镁 溶液

Database IDs

• MDL Number: MFCD09039255
• PubChem SID: 24884663; 162234847
• PubChem CID: 16218152

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.0401
• LogD (pH = 7.4): 4.0401
• Log P: 4.0401
• Molar Refractivity: 42.1704 cm^3
• Polarizability: 19.082457 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: -22 °F; -30 °C
• Density: 0.945 g/mL at 25 °C

Safety Information

• European Hazard Symbols: Corrosive (C); Highly flammable (F+)
• UN Number: 2924
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 1
• Risk Statements: 12-14-19-22-34-66-67
• Safety Statements: 16-26-33-36/37/39-43.11-45
• RID/ADR: UN 2924 3/PG 1

Product Information

• Concentration: 1.0 M in diethyl ether
• Linear Formula: CF3OC6H4CH2MgBr

DETAILS

Sigma Aldrich - 663832

Packaging
25, 100 mL in Sure/Seal™