bromo(4-chloro-3-methylphenyl)magnesium

• ChemBase ID: 298468
• Molecular Formular: C7H6BrClMg
• Molecular Mass: 229.78454
• Monoisotopic Mass: 227.91918157
• SMILES: Cc1cc(ccc1Cl)[Mg]Br
• Canonical SMILES: Br[Mg]c1ccc(c(c1)C)Cl
• InChI: InChI=1S/C7H6Cl.BrH.Mg/c1-6-4-2-3-5-7(6)8;;/h3-5H,1H3;1H;/q;;+1/p-1
• InChIKey: PRFXDTBCTCBDKH-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: bromo(4-chloro-3-methylphenyl)magnesium
• IUPAC Traditional name: bromo(4-chloro-3-methylphenyl)magnesium
• Synonyms: 4-Chloro-3-methylphenylmagnesium bromide, 0.5M in 2-MeTHF; 4-氯-3-甲基苯基溴化镁, 0.5M 2-甲基四氢呋喃溶液

Database IDs

• CAS Number: 460747-53-9
• MDL Number: MFCD02260216
• PubChem SID: 180683999
• PubChem CID: 24722687

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.7725
• LogD (pH = 7.4): 2.7725
• Log P: 2.7725
• Molar Refractivity: 44.0555 cm^3
• Polarizability: 18.68106 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• 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: 0.5M in 2-MeTHF