barium(2+) ion bis(prop-2-enoate)

• ChemBase ID: 109660
• Molecular Formular: C6H6BaO4
• Molecular Mass: 279.43644
• Monoisotopic Mass: 279.93185567
• SMILES: [Ba+2].[O-]C(=O)C=C.[O-]C(=O)C=C
• Canonical SMILES: C=CC(=O)[O-].C=CC(=O)[O-].[Ba+2]
• InChI: InChI=1S/2C3H4O2.Ba/c2*1-2-3(4)5;/h2*2H,1H2,(H,4,5);/q;;+2/p-2
• InChIKey: ONQPQIFFWHMGGE-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: barium(2+) ion bis(prop-2-enoate)
• IUPAC Traditional name: barium(2+) diacrylate
• Synonyms: BARIUM ACRYLATE

Database IDs

• CAS Number: 17989-90-1
• PubChem SID: 162095176
• PubChem CID: 13609154

CALCULATED PROPERTIES

• Acid pKa: 4.7158084
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.31655344
• LogD (pH = 7.4): -2.0941725
• Log P: 0.5329473
• Molar Refractivity: 28.1285 cm^3
• Polarizability: 6.463116 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05212083

MP Biomedicals Rare Chemical collection