8-{[3-(bromomagnesio)phenyl]methyl}-1,4-dioxa-8-azaspiro[4.5]decane

• ChemBase ID: 142021
• Molecular Formular: C14H18BrMgNO2
• Molecular Mass: 336.50722
• Monoisotopic Mass: 335.03713252
• SMILES: c1cc(cc(c1)[Mg]Br)CN1CCC2(CC1)OCCO2
• Canonical SMILES: Br[Mg]c1cccc(c1)CN1CCC2(CC1)OCCO2
• InChI: InChI=1S/C14H18NO2.BrH.Mg/c1-2-4-13(5-3-1)12-15-8-6-14(7-9-15)16-10-11-17-14;;/h1-2,4-5H,6-12H2;1H;/q;;+1/p-1
• InChIKey: BRWAESUTYVRIAH-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-{[3-(bromomagnesio)phenyl]methyl}-1,4-dioxa-8-azaspiro[4.5]decane
• IUPAC Traditional name: 8-{[3-(bromomagnesio)phenyl]methyl}-1,4-dioxa-8-azaspiro[4.5]decane
• Synonyms: 3-(1,4-Dioxa-8-azaspiro[4.5]dec-8-ylmethyl)phenylmagnesium bromide solution; 3-(1,4-二氧杂-8-氮杂螺[4.5]癸-8-基甲基)苯基溴化镁 溶液

Database IDs

• MDL Number: MFCD06200646
• PubChem SID: 24882540; 162236253
• PubChem CID: 16217656

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.45125756
• LogD (pH = 7.4): 1.3596224
• Log P: 2.3889
• Molar Refractivity: 74.65 cm^3
• Polarizability: 31.142498 Å^3
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 0.925 g/mL at 25 °C

Safety Information

• European Hazard Symbols: Flammable (F); Harmful (Xn)
• UN Number: 2056
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 19-22-36/37/38-40
• Safety Statements: 16-26-33-36
• RID/ADR: UN 2056 3/PG 2
• Storage Temperature: 2-8°C

Product Information

• Concentration: 0.25 M in THF
• Empirical Formula (Hill Notation): C14H18BrMgNO2

DETAILS

Sigma Aldrich - 633143

Packaging
50 mL in Sure/Seal™
Legal Information
Product of Rieke® Metals, Inc.
Rieke is a registered trademark of Rieke Metals, Inc.