bis(bromorhenium); hexakis(methanidylidyneoxidanium); bis(oxolane)

• ChemBase ID: 141527
• Molecular Formular: C14H16Br2O8Re2
• Molecular Mass: 844.49404
• Monoisotopic Mass: 843.83269747
• SMILES: [C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].C1CCOC1.C1CCOC1.Br[Re].Br[Re]
• Canonical SMILES: C1CCCO1.C1CCCO1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].Br[Re].Br[Re]
• InChI: InChI=1S/2C4H8O.6CO.2BrH.2Re/c2*1-2-4-5-3-1;6*1-2;;;;/h2*1-4H2;;;;;;;2*1H;;/q;;;;;;;;;;2*+1/p-2
• InChIKey: GARJHXMUDDMPBU-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(bromorhenium); hexakis(methanidylidyneoxidanium); bis(oxolane)
• IUPAC Traditional name: bis(bromorhenium); hexakis(carbon monoxide); bis(tetrahydrofuran)
• Synonyms: Dibromohexacarbonylbis(tetrahydrofuran)dirhenium; Bromotricarbonyl(tetrahydrofuran)rhenium(I) dimer; 三羰基(四氢呋喃)溴化铼(I)二聚体

Database IDs

• CAS Number: 54082-95-0
• MDL Number: MFCD11656181
• PubChem SID: 162235761
• PubChem CID: 11643581

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.53034693
• LogD (pH = 7.4): 0.53034693
• Log P: 0.53034693
• Molar Refractivity: 20.5535 cm^3
• Polarizability: 8.060449 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 3288
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 23/24/25
• Safety Statements: 36/37-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H331
• GHS Precautionary statements: P261-P280-P301 + P310-P311
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 3288 6.1/PG 3

Product Information

• Linear Formula: [ReBr(CO)3(C4H8O)]2

DETAILS

Sigma Aldrich - 685615

Application
Catalyst for insertation of acetylenes into 1,3-dicarbonyl′s and for isobenzofuran synthesis1,2.
Packaging
100, 500 mg in glass bottle