scandium(3+) ion tris((2Z)-4-oxopent-2-en-2-olate) hydrate

• ChemBase ID: 303787
• Molecular Formular: C15H23O7Sc
• Molecular Mass: 360.29483
• Monoisotopic Mass: 360.10028998
• SMILES: C/C(=C/C(=O)C)/[O-].C/C(=C/C(=O)C)/[O-].C/C(=C/C(=O)C)/[O-].O.[Sc+3]
• Canonical SMILES: [O-]/C(=C\C(=O)C)/C.[O-]/C(=C\C(=O)C)/C.[O-]/C(=C\C(=O)C)/C.O.[Sc+3]
• InChI: InChI=1S/3C5H8O2.H2O.Sc/c3*1-4(6)3-5(2)7;;/h3*3,6H,1-2H3;1H2;/q;;;;+3/p-3/b3*4-3-
• InChIKey: LDRQBGBMJVMLGE-KJVLTGTBSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: scandium(3+) ion tris((2Z)-4-oxopent-2-en-2-olate) hydrate
• IUPAC Traditional name: scandium(3+) ion tris((2Z)-4-oxopent-2-en-2-olate) hydrate
• Synonyms: Scandium(III) acetylacetonate hydrate; Scandium(III) 2,4-pentanedionate hydrate; 乙酰丙酮钪(III)水合物

Database IDs

• CAS Number: 699012-88-9
• EC Number: 238-194-6
• MDL Number: MFCD00064715

CALCULATED PROPERTIES

• Acid pKa: 9.890059
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.34448203
• LogD (pH = 7.4): 0.34309724
• Log P: 0.3444997
• Molar Refractivity: 39.1896 cm^3
• Polarizability: 10.113493 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder
• Melting Point: 174-186°C

Safety Information

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