bromo(4-methylphenyl)magnesium; prop-1-ene

• ChemBase ID: 298555
• Molecular Formular: C10H13BrMg
• Molecular Mass: 237.41922
• Monoisotopic Mass: 236.00510412
• SMILES: CC=C.Cc1ccc(cc1)[Mg]Br
• Canonical SMILES: Br[Mg]c1ccc(cc1)C.CC=C
• InChI: InChI=1S/C7H7.C3H6.BrH.Mg/c1-7-5-3-2-4-6-7;1-3-2;;/h3-6H,1H3;3H,1H2,2H3;1H;/q;;;+1/p-1
• InChIKey: BIEFGGAWZOKDII-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: bromo(4-methylphenyl)magnesium; prop-1-ene
• IUPAC Traditional name: bromo(4-methylphenyl)magnesium; propylene
• Synonyms: 4-Isobutylphenylmagnesium bromide, 0.5M in 2-MeTHF; 4-异丁基苯基溴化镁,0.5M 2-甲基四氢呋喃溶液

Database IDs

• MDL Number: MFCD11113503
• PubChem SID: 180684086
• PubChem CID: 73995685

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.2545
• LogD (pH = 7.4): 2.2545
• Log P: 2.2545
• Molar Refractivity: 39.2507 cm^3
• Polarizability: 16.712097 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