vanadium(4+) ion bis((2Z)-4-oxopent-2-en-2-olate) oxidandiide

• ChemBase ID: 303870
• Molecular Formular: C10H14O5V
• Molecular Mass: 265.15666
• Monoisotopic Mass: 265.02808305
• SMILES: C/C(=C/C(=O)C)/[O-].C/C(=C/C(=O)C)/[O-].[O-2].[V+4]
• Canonical SMILES: [O-]/C(=C\C(=O)C)/C.[O-]/C(=C\C(=O)C)/C.[O-2].[V+4]
• InChI: InChI=1S/2C5H8O2.O.V/c2*1-4(6)3-5(2)7;;/h2*3,6H,1-2H3;;/q;;-2;+4/p-2/b2*4-3-
• InChIKey: NGEQJRJOXCQIKA-SUKNRPLKSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: vanadium(4+) ion bis((2Z)-4-oxopent-2-en-2-olate) oxidandiide
• IUPAC Traditional name: vanadium(4+) ion bis((2Z)-4-oxopent-2-en-2-olate) oxidandiide
• Synonyms: Vanadyl acetylacetonate; Vanadyl 2,4-pentanedionate; Vanadium(IV) oxide bis(2,4-pentanedionate); 双(乙酰丙酮)氧化钒(IV)

Database IDs

• CAS Number: 3153-26-2
• EC Number: 221-590-8
• MDL Number: MFCD00000032

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: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Moderately soluble in acetone, ether and chloroform. Soluble in ethanol and benzene
• Apperance: Powder
• Melting Point: 256-259°C
• Boiling Point: 140°C/13mm
• Density: 1.4

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: UN3285
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 25-36/37/38
• Safety Statements: 20-26-36/37-45
• TSCA Listed: 是
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A