niobium(5+) ion potassium hexakis(butan-1-olate)

• ChemBase ID: 303767
• Molecular Formular: C24H54KNbO6
• Molecular Mass: 570.68664
• Monoisotopic Mass: 570.26212413
• SMILES: CCCC[O-].CCCC[O-].CCCC[O-].CCCC[O-].CCCC[O-].CCCC[O-].[K+].[Nb+5]
• Canonical SMILES: [O-]CCCC.[O-]CCCC.[O-]CCCC.[O-]CCCC.[O-]CCCC.[O-]CCCC.[K+].[Nb+5]
• InChI: InChI=1S/6C4H9O.K.Nb/c6*1-2-3-4-5;;/h6*2-4H2,1H3;;/q6*-1;+1;+5
• InChIKey: OHHNZJDJIYFOOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: niobium(5+) ion potassium hexakis(butan-1-olate)
• IUPAC Traditional name: niobium(5+) ion potassium hexakis(butan-1-olate)
• Synonyms: Niobium potassium n-butoxide; 正丁醇铌钾

Database IDs

• MDL Number: MFCD02682834

CALCULATED PROPERTIES

• Acid pKa: 16.954258
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.80532193
• LogD (pH = 7.4): 0.80532193
• Log P: 0.80532193
• Molar Refractivity: 32.6852 cm^3
• Polarizability: 8.423538 Å^3
• Polar Surface Area: 23.06 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Liquid

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: X
• UN Number: UN1120
• Hazard Class: 3
• Packing Group: III
• Risk Statements: 10-22-37/38-41-67
• Safety Statements: 7/9-13-26-37/39-46
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS05; GHS07
• GHS Hazard statements: H318-H315-H226-H302-H335-H336
• GHS Precautionary statements: P280D-P301+P310-P305+P351+P338-P420A-P403+P233

Product Information

• Purity: 5% w/v in n-butanol, 99% (metals basis)