[4-(benzyloxy)phenyl](bromo)magnesium

• ChemBase ID: 140076
• Molecular Formular: C13H11BrMgO
• Molecular Mass: 287.43484
• Monoisotopic Mass: 285.98436867
• SMILES: c1ccc(cc1)COc1ccc(cc1)[Mg]Br
• Canonical SMILES: Br[Mg]c1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C13H11O.BrH.Mg/c1-3-7-12(8-4-1)11-14-13-9-5-2-6-10-13;;/h1,3-10H,11H2;1H;/q;;+1/p-1
• InChIKey: NMSSOXCJYITCNG-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(benzyloxy)phenyl](bromo)magnesium
• IUPAC Traditional name: [4-(benzyloxy)phenyl](bromo)magnesium
• Synonyms: 4-Benzyloxyphenylmagnesium bromide solution; 4-苄氧基苯基溴化镁 溶液

Database IDs

• CAS Number: 120186-59-6
• MDL Number: MFCD09039130
• PubChem SID: 162234320; 24885135
• PubChem CID: 11098170

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3112
• LogD (pH = 7.4): 3.3112
• Log P: 3.3112
• Molar Refractivity: 65.2853 cm^3
• Polarizability: 26.98873 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 1.4 °F; -17 °C
• Density: 1.033 g/mL at 25 °C

Safety Information

• European Hazard Symbols: Corrosive (C); Flammable (F)
• UN Number: 2924
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-14-19-34-37
• Safety Statements: 16-26-36/37/39-45
• GHS Pictograms: GHS02; GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H261-H314-H335
• GHS Precautionary statements: P210-P231 + P232-P261-P280-P305 + P351 + P338-P422
• RID/ADR: UN 2924 3/PG 2
• Supplemental Hazard Statements: May form explosive peroxides.

Product Information

• Concentration: 1.0 M in THF
• Empirical Formula (Hill Notation): C13H11BrMgO

DETAILS

Sigma Aldrich - 672998

Packaging
100 mL in glass bottle