[3,5-bis(trifluoromethyl)phenyl](bromo)magnesium

• ChemBase ID: 142270
• Molecular Formular: C8H3BrF6Mg
• Molecular Mass: 317.3088392
• Monoisotopic Mass: 315.91727312
• SMILES: c1c(cc(cc1C(F)(F)F)[Mg]Br)C(F)(F)F
• Canonical SMILES: Br[Mg]c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C8H3F6.BrH.Mg/c9-7(10,11)5-2-1-3-6(4-5)8(12,13)14;;/h2-4H;1H;/q;;+1/p-1
• InChIKey: FTKNONULORTDRS-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: [3,5-bis(trifluoromethyl)phenyl](bromo)magnesium
• IUPAC Traditional name: [3,5-bis(trifluoromethyl)phenyl](bromo)magnesium
• Synonyms: 3,5-Bis(trifluoromethyl)phenylmagnesium bromide solution; 3,5-双(三氟甲基)苯基溴化镁 溶液

Database IDs

• CAS Number: 112981-69-8
• MDL Number: MFCD07369723
• PubChem SID: 24883000; 162236500
• PubChem CID: 11197896

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.5529
• LogD (pH = 7.4): 3.5529
• Log P: 3.5529
• Molar Refractivity: 46.1569 cm^3
• Polarizability: 18.3289 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: -20 °C; -4 °F
• Density: 1.015 g/mL at 25 °C(lit.)

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): C7H4BrF6Mg

DETAILS

Sigma Aldrich - 639052

Packaging
50 mL in Sure/Seal™