yttrium(3+) ion tris(naphthalene-2-carboxylate)

• ChemBase ID: 303419
• Molecular Formular: C33H21O6Y
• Molecular Mass: 602.42209
• Monoisotopic Mass: 602.03966139
• SMILES: c1ccc2cc(ccc2c1)C(=O)[O-].c1ccc2cc(ccc2c1)C(=O)[O-].c1ccc2cc(ccc2c1)C(=O)[O-].[Y+3]
• Canonical SMILES: [O-]C(=O)c1ccc2c(c1)cccc2.[O-]C(=O)c1ccc2c(c1)cccc2.[O-]C(=O)c1ccc2c(c1)cccc2.[Y+3]
• InChI: InChI=1S/3C11H8O2.Y/c3*12-11(13)10-6-5-8-3-1-2-4-9(8)7-10;/h3*1-7H,(H,12,13);/q;;;+3/p-3
• InChIKey: FWTXSDMYLVRXQU-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: yttrium(3+) ion tris(naphthalene-2-carboxylate)
• IUPAC Traditional name: yttrium(3+) ion tris(2-naphthoate)
• Synonyms: Yttrium naphthenate; 环烷酸钇

Database IDs

• CAS Number: 61790-20-3
• MDL Number: MFCD00148830

CALCULATED PROPERTIES

• Acid pKa: 3.9893572
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1006031
• LogD (pH = 7.4): -0.5448371
• Log P: 2.6203055
• Molar Refractivity: 60.6015 cm^3
• Polarizability: 20.10069 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Liquid

Safety Information

• European Hazard Symbols: X
• Risk Statements: 20
• Safety Statements: 16-25-29-33
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H332
• GHS Precautionary statements: P261-P271-P304+P340-P312

Product Information

• Purity: Y 7-13%, 60% w/w in toluene