zirconium(4+) ion tetrakis(butan-1-olate)

• ChemBase ID: 295876
• Molecular Formular: C16H36O4Zr
• Molecular Mass: 383.67864
• Monoisotopic Mass: 382.16606363
• SMILES: CCCC[O-].CCCC[O-].CCCC[O-].CCCC[O-].[Zr+4]
• Canonical SMILES: [O-]CCCC.[O-]CCCC.[O-]CCCC.[O-]CCCC.[Zr+4]
• InChI: InChI=1S/4C4H9O.Zr/c4*1-2-3-4-5;/h4*2-4H2,1H3;/q4*-1;+4
• InChIKey: BSDOQSMQCZQLDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: zirconium(4+) ion tetrakis(butan-1-olate)
• IUPAC Traditional name: zirconium(4+) ion tetrakis(butan-1-olate)
• Synonyms: Zirconium n-butoxide; 正丁醇锆

Database IDs

• CAS Number: 1071-76-7
• EC Number: 213-995-3
• MDL Number: MFCD00048765
• Beilstein Number: 4132649
• PubChem SID: 180681407
• PubChem CID: 160560

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: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 38°C(100°F)
• Density: 1.070
• Refractive Index: 1.466

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Irritant (Xi)
• UN Number: UN1120
• Hazard Class: 3
• Packing Group: III
• Risk Statements: 10-37/38-41-67
• Safety Statements: 26-37/39
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS05; GHS07
• GHS Hazard statements: H318-H315-H226-H335-H336
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A

Product Information

• Purity: 80% w/w in 1-butanol