bromo[(3-chloro-4-fluorophenyl)methyl]magnesium

• ChemBase ID: 298586
• Molecular Formular: C7H5BrClFMg
• Molecular Mass: 247.7750032
• Monoisotopic Mass: 245.90975976
• SMILES: c1cc(c(cc1C[Mg]Br)Cl)F
• Canonical SMILES: Br[Mg]Cc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C7H5ClF.BrH.Mg/c1-5-2-3-7(9)6(8)4-5;;/h2-4H,1H2;1H;/q;;+1/p-1
• InChIKey: YBERHDXVFDEOSB-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: bromo[(3-chloro-4-fluorophenyl)methyl]magnesium
• IUPAC Traditional name: bromo[(3-chloro-4-fluorophenyl)methyl]magnesium
• Synonyms: 3-Chloro-4-fluorobenzylmagnesium bromide, 0.25M in 2-MeTHF; 3-氯-4-氟苄基溴化镁, 0.25M 2-MeTHF 溶液

Database IDs

• MDL Number: MFCD11113505
• PubChem SID: 180684117
• PubChem CID: 73995710

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.0151
• LogD (pH = 7.4): 3.0151
• Log P: 3.0151
• Molar Refractivity: 44.1213 cm^3
• Polarizability: 18.615778 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
• European Hazard Symbols: Corrosive (C); Flammable (F)
• UN Number: UN2924
• Hazard Class: 3
• Packing Group: II
• Risk Statements: 11-14-19-34
• Safety Statements: 8-16-26-36/37-39-43-45
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS05
• GHS Hazard statements: H224-H314-H318-EUH014
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501

Product Information

• Concentration: 0.25M in 2-MeTHF