niobium(5+) ion pentakis(butan-1-olate)

• ChemBase ID: 303240
• Molecular Formular: C20H45NbO5
• Molecular Mass: 458.47468
• Monoisotopic Mass: 458.23307754
• SMILES: CCCC[O-].CCCC[O-].CCCC[O-].CCCC[O-].CCCC[O-].[Nb+5]
• Canonical SMILES: [O-]CCCC.[O-]CCCC.[O-]CCCC.[O-]CCCC.[O-]CCCC.[Nb+5]
• InChI: InChI=1S/5C4H9O.Nb/c5*1-2-3-4-5;/h5*2-4H2,1H3;/q5*-1;+5
• InChIKey: DINQVNXOZUORJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 51030-47-8
• EC Number: 256-923-6
• MDL Number: MFCD00144916

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: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Liquid
• Boiling Point: 197°C/0.15mm
• Density: 1.09

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/38
• Safety Statements: 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H227
• GHS Precautionary statements: P280G-P305+P351+P338

Product Information

• Purity: 99% (metals basis)