barium(2+) ion hydrate dioxoborinate

• ChemBase ID: 137954
• Molecular Formular: B2BaH4O5
• Molecular Mass: 242.97776
• Monoisotopic Mass: 243.92973103
• SMILES: [BH](=O)[O-].[BH](=O)[O-].O.[Ba+2]
• Canonical SMILES: [O-][BH]=O.[O-][BH]=O.O.[Ba+2]
• InChI: InChI=1S/2BO2.Ba.H2O/c2*2-1-3;;/h;;;1H2/q2*-1;+2
• InChIKey: JXOXZJCHHKIXMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: barium(2+) ion hydrate dioxoborinate
• IUPAC Traditional name: barium(2+) ion hydrate diboron oxide hydroxide
• Synonyms: Barium metaborate monohydrate; 偏硼酸钡 一水合物

Database IDs

• CAS Number: 26124-86-7
• MDL Number: MFCD00717540
• PubChem SID: 162232214
• PubChem CID: 23165673

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

• European Hazard Symbols: Harmful (Xn)
• UN Number: 1564
• German water hazard class: 1
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 20/22
• Safety Statements: 28.1
• RID/ADR: UN 1564 6.1/PG 3

Product Information

• Purity: 97%
• Linear Formula: Ba(BO2)2·H2O