tetrabutylazanium rheniumoylolate

• ChemBase ID: 145093
• Molecular Formular: C16H36NO4Re
• Molecular Mass: 492.66834
• Monoisotopic Mass: 493.22018664
• SMILES: CCCC[N+](CCCC)(CCCC)CCCC.[O-][Re](=O)(=O)=O
• Canonical SMILES: [O-][Re](=O)(=O)=O.CCCC[N+](CCCC)(CCCC)CCCC
• InChI: InChI=1S/C16H36N.4O.Re/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;;;;;/h5-16H2,1-4H3;;;;;/q+1;;;;-1
• InChIKey: MTTXKKTWRLXAKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tetrabutylazanium rheniumoylolate
• IUPAC Traditional name: tetrabutylammonium; tetraoxorhenate(1-)
• Synonyms: Tetrabutylammonium perrhenate; 四丁基高铼酸铵

Database IDs

• CAS Number: 16385-59-4
• MDL Number: MFCD00012037
• PubChem SID: 162239303; 24855043
• PubChem CID: 11123851

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.3234289
• LogD (pH = 7.4): 1.3234289
• Log P: 1.3234289
• Molar Refractivity: 91.3961 cm^3
• Polarizability: 31.734425 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: powder

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥97.0% (Re); 98%
• Grade: purum
• Linear Formula: (CH3CH2CH2CH2)4N(ReO4)

DETAILS

Sigma Aldrich - 250228

Packaging
1 g in glass bottle
Application
Starting material for rhenium complexes of o-phenylenediamine and o-aminobenzenethiol1 and for perrhenate salt formation with nickel porphyrins.2 Model compound for the synthesis of diagnostic radiopharmaceuticals.3,4

Sigma Aldrich - 86907

Other Notes
Organic solvent-soluble perrhenate salt, employed for preparing rhenium complexes1; Catalyst for the rearrangement of allylic and propargylic alcohols2