(4-chlorophenyl)magnesiumylium bromide

• ChemBase ID: 297767
• Molecular Formular: C6H4BrClMg
• Molecular Mass: 215.75796
• Monoisotopic Mass: 213.90353151
• SMILES: c1cc(ccc1[Mg+])Cl.[Br-]
• Canonical SMILES: Clc1ccc(cc1)[Mg+].[Br-]
• InChI: InChI=1S/C6H4Cl.BrH.Mg/c7-6-4-2-1-3-5-6;;/h2-5H;1H;/q;;+1/p-1
• InChIKey: CDEMHJCJMMOFMB-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-chlorophenyl)magnesiumylium bromide
• IUPAC Traditional name: (4-chlorophenyl)magnesiumylium bromide
• Synonyms: 4-Chlorophenylmagnesium bromide, 1M in MeTHF; 4-氯苯基溴化镁, 1M MeTHF 溶液

Database IDs

• CAS Number: 873-77-8
• MDL Number: MFCD00009926
• PubChem SID: 180683298
• PubChem CID: 0

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.3702
• LogD (pH = 7.4): 1.3702
• Log P: 1.3702
• Molar Refractivity: 30.2791 cm^3
• Polarizability: 13.904905 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• 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: H225-H314-H318
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A

Product Information

• Concentration: 1M in MeTHF