barium(2+) ion dibenzoate

• ChemBase ID: 109656
• Molecular Formular: C14H10BaO4
• Molecular Mass: 379.5538
• Monoisotopic Mass: 379.9631558
• SMILES: [Ba+2].[O-]C(=O)c1ccccc1.[O-]C(=O)c1ccccc1
• Canonical SMILES: [O-]C(=O)c1ccccc1.[O-]C(=O)c1ccccc1.[Ba+2]
• InChI: InChI=1S/2C7H6O2.Ba/c2*8-7(9)6-4-2-1-3-5-6;/h2*1-5H,(H,8,9);/q;;+2/p-2
• InChIKey: MJIAXOYYJWECDI-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: barium(2+) ion dibenzoate
• IUPAC Traditional name: barium(2+) dibenzoate
• Synonyms: BARIUM BENZOATE

Database IDs

• CAS Number: 533-00-6
• PubChem SID: 162095350
• PubChem CID: 160513

CALCULATED PROPERTIES

• Acid pKa: 4.0752335
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.19342963
• LogD (pH = 7.4): -1.4835135
• Log P: 1.6308287
• Molar Refractivity: 44.1513 cm^3
• Polarizability: 12.569108 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05212075

MP Biomedicals Rare Chemical collection