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

• ChemBase ID: 303696
• Molecular Formular: C18H42LiNbO6
• Molecular Mass: 454.36986
• Monoisotopic Mass: 454.22052161
• SMILES: [Li+].CC(C)[O-].CC(C)[O-].CC(C)[O-].CC(C)[O-].CC(C)[O-].CC(C)[O-].[Nb+5]
• Canonical SMILES: [O-]C(C)C.[O-]C(C)C.[O-]C(C)C.[O-]C(C)C.[O-]C(C)C.[O-]C(C)C.[Li+].[Nb+5]
• InChI: InChI=1S/6C3H7O.Li.Nb/c6*1-3(2)4;;/h6*3H,1-2H3;;/q6*-1;+1;+5
• InChIKey: OJVASGRNEXIDBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: niobium(5+) ion lithium(1+) ion hexakis(propan-2-olate)
• IUPAC Traditional name: niobium(5+) ion lithium(1+) ion hexakis(propan-2-olate)
• Synonyms: Lithium niobium isopropoxide; 异丙氧基铌锂

Database IDs

• CAS Number: 21864-21-1
• MDL Number: MFCD00210626

CALCULATED PROPERTIES

• Acid pKa: 17.262587
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.2548059
• LogD (pH = 7.4): 0.25480592
• Log P: 0.25480592
• Molar Refractivity: 27.979 cm^3
• Polarizability: 6.5838666 Å^3
• Polar Surface Area: 23.06 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Liquid; Solid, Packaged under Argon
• Boiling Point: 140°C/0.2mm

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Corrosive (C); Flammable (F); Irritant (Xi)
• UN Number: UN1219; UN2925
• Hazard Class: 3; 4.1
• Packing Group: II; III
• Risk Statements: 11-34; 11-36/38-67
• Safety Statements: 16-26-36/37/39-45; 16-26-37
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS05; GHS07
• GHS Hazard statements: H225-H315-H319-H336; H314-H228
• GHS Precautionary statements: P210-P280G-P305+P351+P338; P210-P280-P303+P361+P353-P305+P351+P338-P310

Product Information

• Purity: 99.9% (metals basis); 99+% (metals basis), 5% w/v in isopropanol