bromo[4-(trifluoromethoxy)phenyl]magnesium

• ChemBase ID: 141591
• Molecular Formular: C7H4BrF3MgO
• Molecular Mass: 265.3102696
• Monoisotopic Mass: 263.92480311
• SMILES: c1cc(ccc1OC(F)(F)F)[Mg]Br
• Canonical SMILES: Br[Mg]c1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C7H4F3O.BrH.Mg/c8-7(9,10)11-6-4-2-1-3-5-6;;/h2-5H;1H;/q;;+1/p-1
• InChIKey: UFMHNMPAQCQXMW-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: bromo[4-(trifluoromethoxy)phenyl]magnesium
• IUPAC Traditional name: bromo[4-(trifluoromethoxy)phenyl]magnesium
• Synonyms: 4-(Trifluoromethoxy)phenylmagnesium bromide solution; 4-(三氟甲氧基)苯基溴化镁

Database IDs

• MDL Number: MFCD09842767
• PubChem SID: 162235825
• PubChem CID: 13504095

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4698
• LogD (pH = 7.4): 3.4698
• Log P: 3.4698
• Molar Refractivity: 37.2798 cm^3
• Polarizability: 17.34754 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: -22 - -4 °F; -30 - -20 °C
• Density: 0.975 g/mL at 25 °C

Safety Information

• European Hazard Symbols: Corrosive (C); Flammable (F)
• UN Number: 2924
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-14-19-34-37
• Safety Statements: 16-26-36/37/39-45
• GHS Pictograms: GHS02; GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H314-H335
• GHS Precautionary statements: P210-P261-P280-P305 + P351 + P338-P310
• RID/ADR: UN 2924 3/PG 2
• Supplemental Hazard Statements: May form explosive peroxides., Reacts violently with water.

Product Information

• Concentration: 0.5 M in THF
• Empirical Formula (Hill Notation): C7H4BrF3MgO

DETAILS

Sigma Aldrich - 687901

Packaging
50 mL in Sure/Seal™
Application
Reactant for:
• Preparation of chromanol derivatives as novel class of CETP inhibitors for treatment of cardiovascular disease1
• Pd-catalyzed cross coupling2
• Preparation of indazole-pyridine derivatives as protein kinase B/Akt inhibitors with reduced hypotension, via Stille coupling, Mitsunobu reaction and copper-catalyzed aziridine ring-opening reaction3