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

• ChemBase ID: 141354
• Molecular Formular: C13H11BrMgO
• Molecular Mass: 287.43484
• Monoisotopic Mass: 285.98436867
• SMILES: c1ccc(cc1)COc1cccc(c1)[Mg]Br
• Canonical SMILES: Br[Mg]c1cccc(c1)OCc1ccccc1
• InChI: InChI=1S/C13H11O.BrH.Mg/c1-3-7-12(8-4-1)11-14-13-9-5-2-6-10-13;;/h1-5,7-10H,11H2;1H;/q;;+1/p-1
• InChIKey: PELBCFRZDVCMOU-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(benzyloxy)phenyl](bromo)magnesium
• IUPAC Traditional name: [3-(benzyloxy)phenyl](bromo)magnesium
• Synonyms: 3-Benzyloxyphenylmagnesium bromide solution; 3-苄氧基苯基溴化镁 溶液

Database IDs

• CAS Number: 36281-96-6
• MDL Number: MFCD08457660
• PubChem SID: 162235588; 24885136
• PubChem CID: 14985884

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: 26.988886 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: -13 °F; -25 °C
• Density: 1.036 g/mL at 25 °C

Safety Information

• European Hazard Symbols: Corrosive (C); Flammable (F)
• UN Number: 3399
• Hazard Class: 4.3
• Packing Group: 2
• Risk Statements: 11-14/15-19-34
• Safety Statements: 16-26-36-43.11-45
• RID/ADR: UN 3399 4.3/PG 2

Product Information

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

DETAILS

Sigma Aldrich - 673005

Packaging
100 mL in Sure/Seal™