barium(2+) ion dihydrate dioxoborinate

• ChemBase ID: 108363
• Molecular Formular: B2BaH6O6
• Molecular Mass: 260.99304
• Monoisotopic Mass: 261.94029571
• SMILES: O.O.[Ba+2].[O-][BH]=O.[O-][BH]=O
• Canonical SMILES: [O-][BH]=O.[O-][BH]=O.O.O.[Ba+2]
• InChI: InChI=1S/2BO2.Ba.2H2O/c2*2-1-3;;;/h;;;2*1H2/q2*-1;+2
• InChIKey: NKRGSMDYMRIRNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: barium(2+) ion dihydrate dioxoborinate
• IUPAC Traditional name: barium(2+) dihydrate diboron oxide hydroxide
• Synonyms: BARIUM BORATE

Database IDs

• CAS Number: 13701-59-2
• PubChem SID: 162094435
• PubChem CID: 24884193

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -2.0514
• LogD (pH = 7.4): -2.0514
• Log P: 0.2124
• Molar Refractivity: 2.8858 cm^3
• Polarizability: 2.9952743 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: CQ9570000
• European Hazard Symbols: Harmful (Xn)
• Risk Statements: R:20/22
• Safety Statements: S:28

DETAILS

MP Biomedicals - 05207109

MP Biomedicals Rare Chemical collection