gadolinium(3+) ion triacetate

• ChemBase ID: 303898
• Molecular Formular: C6H9GdO6
• Molecular Mass: 334.38206
• Monoisotopic Mass: 334.96401601
• SMILES: CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].[Gd+3]
• Canonical SMILES: [O-]C(=O)C.[O-]C(=O)C.[O-]C(=O)C.[Gd+3]
• InChI: InChI=1S/3C2H4O2.Gd/c3*1-2(3)4;/h3*1H3,(H,3,4);/q;;;+3/p-3
• InChIKey: LYQGMALGKYWNIU-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: gadolinium(3+) ion triacetate
• IUPAC Traditional name: gadolinium(3+) ion triacetate
• Synonyms: Gadolinium(III) acetate hydrate; 水合乙酸钆(III)

Database IDs

• CAS Number: 100587-93-7
• EC Number: 240-204-9
• MDL Number: MFCD00150116

CALCULATED PROPERTIES

• Acid pKa: 4.54344
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.2242727
• LogD (pH = 7.4): -2.9968748
• Log P: -0.22334571
• Molar Refractivity: 23.4808 cm^3
• Polarizability: 4.912116 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Soluble in water
• Apperance: Crystalline
• Boiling Point: dec.
• Density: 1.611

Safety Information

• Storage Warning: Hygroscopic
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 99.9% (REO)