niobium(5+) ion lithium(1+) ion hexakis(2-methylpropan-2-olate)

• ChemBase ID: 303297
• Molecular Formular: C24H54LiNbO6
• Molecular Mass: 538.52934
• Monoisotopic Mass: 538.314422
• SMILES: [Li+].CC(C)(C)[O-].CC(C)(C)[O-].CC(C)(C)[O-].CC(C)(C)[O-].CC(C)(C)[O-].CC(C)(C)[O-].[Nb+5]
• Canonical SMILES: [O-]C(C)(C)C.[O-]C(C)(C)C.[O-]C(C)(C)C.[O-]C(C)(C)C.[O-]C(C)(C)C.[O-]C(C)(C)C.[Li+].[Nb+5]
• InChI: InChI=1S/6C4H9O.Li.Nb/c6*1-4(2,3)5;;/h6*1-3H3;;/q6*-1;+1;+5
• InChIKey: FXFVLHSFRVPZDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: niobium(5+) ion lithium(1+) ion hexakis(2-methylpropan-2-olate)
• IUPAC Traditional name: niobium(5+) ion lithium(1+) ion hexakis(2-methylpropan-2-olate)
• Synonyms: Lithium niobium tert-butoxide; 叔丁氧基铌锂

Database IDs

• CAS Number: 21864-27-7
• MDL Number: MFCD00210624

CALCULATED PROPERTIES

• Acid pKa: 18.086988
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.53538257
• LogD (pH = 7.4): 0.53538257
• Log P: 0.53538257
• Molar Refractivity: 32.6172 cm^3
• Polarizability: 8.423538 Å^3
• Polar Surface Area: 23.06 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Liquid
• Boiling Point: 110-120°C/0.1mm

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Flammable (F); X
• UN Number: UN1120
• Hazard Class: 3
• Packing Group: II
• Risk Statements: 11-20-36/37/38
• Safety Statements: 16-26-37-46
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS07
• GHS Hazard statements: H225-H332-H315-H319-H335
• GHS Precautionary statements: P210-P280G-P301+P310-P305+P351+P338

Product Information

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