2-[(bromomagnesio)methyl]-1,3-dioxolane

• ChemBase ID: 145240
• Molecular Formular: C4H7BrMgO2
• Molecular Mass: 191.30618
• Monoisotopic Mass: 189.94798316
• SMILES: C1COC(O1)C[Mg]Br
• Canonical SMILES: Br[Mg]CC1OCCO1
• InChI: InChI=1S/C4H7O2.BrH.Mg/c1-4-5-2-3-6-4;;/h4H,1-3H2;1H;/q;;+1/p-1
• InChIKey: ZDNTZRAFJZERSL-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(bromomagnesio)methyl]-1,3-dioxolane
• IUPAC Traditional name: 2-[(bromomagnesio)methyl]-1,3-dioxolane
• Synonyms: (1,3-Dioxolan-2-ylmethyl)magnesium bromide solution; (1,3-二氧戊环-2-基甲基)溴化镁 溶液

Database IDs

• CAS Number: 180675-22-3
• MDL Number: MFCD01321271
• PubChem SID: 24870813; 162239449
• PubChem CID: 4247254

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.4016
• LogD (pH = 7.4): 0.4016
• Log P: 0.4016
• Molar Refractivity: 29.0399 cm^3
• Polarizability: 13.712505 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 65-67 °C
• Density: 0.938 g/mL at 25 °C

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 2924
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 14-19-34-37
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H314-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2924 3/PG 2
• Supplemental Hazard Statements: May form explosive peroxides., Reacts violently with water.

Product Information

• Concentration: 0.5 M in THF
• Empirical Formula (Hill Notation): C4H7BrMgO2

DETAILS

Sigma Aldrich - 472611

Packaging
1 L in Sure/Seal™
100 mL in Sure/Seal™