gadolinium(3+) ion tris(propan-2-olate)

• ChemBase ID: 303589
• Molecular Formular: C9H21GdO3
• Molecular Mass: 334.51124
• Monoisotopic Mass: 335.07317253
• SMILES: CC(C)[O-].CC(C)[O-].CC(C)[O-].[Gd+3]
• Canonical SMILES: [O-]C(C)C.[O-]C(C)C.[O-]C(C)C.[Gd+3]
• InChI: InChI=1S/3C3H7O.Gd/c3*1-3(2)4;/h3*3H,1-2H3;/q3*-1;+3
• InChIKey: VJLSFXQJAXVOEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: gadolinium(3+) ion tris(propan-2-olate)
• IUPAC Traditional name: gadolinium(3+) ion tris(propan-2-olate)
• Synonyms: Gadolinium(III) isopropoxide; 异丙醇钆(III)

Database IDs

• CAS Number: 14532-05-9
• MDL Number: MFCD00144381

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

• Solubility: Soluble in anhydrous 2-propanol, toluene
• Apperance: Liquid; Powder

Safety Information

• Storage Warning: Air & Moisture Sensitive; Moisture Sensitive
• European Hazard Symbols: Corrosive (C); Flammable (F); X
• UN Number: UN1993; UN2925
• Hazard Class: 3; 4.1
• Packing Group: II; III
• Risk Statements: 11-34; 11-36/38-48/20-63-65-67
• Safety Statements: 16-26-36/37/39-45; 26-36/37-46-62
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS05; GHS07; GHS08
• GHS Hazard statements: H225-H304-H361-H373-H315-H319-H336; H314-H318-H228
• GHS Precautionary statements: P210-P280-P303+P361+P353-P305+P351+P338-P310; P280H-P305+P351+P338-P301+P330+P331-P310

Product Information

• Purity: 99% (metals basis); 99.9% (metals basis), 5% w/v in toluene/isopropanol (3:2)