bromo[(3,4-difluorophenyl)methyl]magnesium

• ChemBase ID: 95128
• Molecular Formular: C7H5BrF2Mg
• Molecular Mass: 231.3204064
• Monoisotopic Mass: 229.9393103
• SMILES: [Mg](Cc1cc(c(cc1)F)F)Br
• Canonical SMILES: Br[Mg]Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C7H5F2.BrH.Mg/c1-5-2-3-6(8)7(9)4-5;;/h2-4H,1H2;1H;/q;;+1/p-1
• InChIKey: XDAZDGMKYDLAIW-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: bromo[(3,4-difluorophenyl)methyl]magnesium
• IUPAC Traditional name: bromo[(3,4-difluorophenyl)methyl]magnesium
• Synonyms: 3,4-Difluorobenzylmagnesium bromide 0.25M solution in diethyl ether; 3,4-Difluorobenzylmagnesium bromide, 0.25M in 2-MeTHF; 3,4-二氟苄基溴化镁, 0.25M 2-MeTHF 溶液

Database IDs

• CAS Number: 738580-43-3
• MDL Number: MFCD04038253
• PubChem SID: 162081778
• PubChem CID: 2778253

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.6366
• LogD (pH = 7.4): 2.6366
• Log P: 2.6366
• Molar Refractivity: 39.5329 cm^3
• Polarizability: 16.492683 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Air & Moisture Sensitive; Flammable/Corrosive/Keep Cold/Store under Argon
• European Hazard Symbols: Corrosive (C); Flammable (F)
• UN Number: UN2924
• Hazard Class: 3
• Packing Group: II
• Risk Statements: 11-14-19-34
• Safety Statements: 8-16-26-36/37/39-45-60
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS05
• GHS Hazard statements: H225-H314-H313
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A

Product Information

• Concentration: 0.25M in 2-MeTHF