bromorhenium; pentakis(methanidylidyneoxidanium)

• ChemBase ID: 145105
• Molecular Formular: C5BrO5Re
• Molecular Mass: 406.1615
• Monoisotopic Mass: 405.8486631
• SMILES: [C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].Br[Re]
• Canonical SMILES: [O+]#[C-].[O+]#[C-].[O+]#[C-].[O+]#[C-].[O+]#[C-].[Re]Br
• InChI: InChI=1S/5CO.BrH.Re/c5*1-2;;/h;;;;;1H;/q;;;;;;+1/p-1
• InChIKey: NWJBOTGGBYFKEJ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: bromorhenium; pentakis(methanidylidyneoxidanium)
• IUPAC Traditional name: bromorhenium; pentakis(carbon monoxide)
• Synonyms: Pentacarbonylbromorhenium; Pentacarbonylrhenium bromide; Rhenium(I) pentacarbonyl bromide; Bromopentacarbonylrhenium(I); 五羰基溴铼(I); 溴代五羰基铼(I)

Database IDs

• CAS Number: 14220-21-4
• EC Number: 238-084-8
• MDL Number: MFCD00013295
• PubChem SID: 162239315; 24859676
• PubChem CID: 6096983

CALCULATED PROPERTIES

• Acid pKa: 15.189176
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -3.9616656
• LogD (pH = 7.4): -3.9616656
• Log P: -3.9616656
• Molar Refractivity: 26.2298 cm^3
• Polarizability: 2.2798557 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

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: 23/24/25-36/37/38
• Safety Statements: 26-28-36/37/39-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H315-H319-H331-H335
• GHS Precautionary statements: P261-P280-P301 + P310-P305 + P351 + P338-P311
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 3288 6.1/PG 3

Product Information

• Purity: 98%
• Linear Formula: Re(CO)5Br

DETAILS

Sigma Aldrich - 327638

Application
Starting material for rhenium-polypyridine complexes that have potential applications in catalysis and solar energy conversion.3
Used to study π-electron deficient complexes between tricarbonylhalorhenium and diimine ligands.
Used to study π-electron deficient complexes between tricarbonylhalorhenium and diimine ligands1 and also to prepare [3]-ferrocenophane complexes.2
Packaging
1 g in glass bottle