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

• ChemBase ID: 303027
• Molecular Formular: C10H14BaO4
• Molecular Mass: 335.54276
• Monoisotopic Mass: 335.99445593
• SMILES: C/C(=C/C(=O)C)/[O-].C/C(=C/C(=O)C)/[O-].[Ba+2]
• Canonical SMILES: [O-]/C(=C\C(=O)C)/C.[O-]/C(=C\C(=O)C)/C.[Ba+2]
• InChI: InChI=1S/2C5H8O2.Ba/c2*1-4(6)3-5(2)7;/h2*3,6H,1-2H3;/q;;+2/p-2/b2*4-3-
• InChIKey: DJHZYHWLGNJISM-FDGPNNRMSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: barium(2+) ion bis((2Z)-4-oxopent-2-en-2-olate)
• IUPAC Traditional name: barium(2+) ion bis((2Z)-4-oxopent-2-en-2-olate)
• Synonyms: Barium acetylacetonate; Barium 2,4-pentanedionate hydrate; 乙酰丙酮钡

Database IDs

• CAS Number: 12084-29-6
• EC Number: 235-151-3
• MDL Number: MFCD00013484

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

• Apperance: Powder
• Melting Point: >320°C

Safety Information

• European Hazard Symbols: X
• UN Number: UN1564
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/22
• Safety Statements: 28
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H302-H332
• GHS Precautionary statements: P261-P264-P304+P340-P301+P312-P312-P501A