dilithium(1+) ion hydrate oxoboranyl [(oxoboranyl boronato)oxy]boronate

• ChemBase ID: 137952
• Molecular Formular: B4H4Li2O8
• Molecular Mass: 189.15296
• Monoisotopic Mass: 190.05984779
• SMILES: [Li+].[Li+].[BH](=O)OB([O-])OB([O-])O[BH]=O.O
• Canonical SMILES: O=[BH]OB(OB(O[BH]=O)[O-])[O-].[Li+].[Li+].O
• InChI: InChI=1S/B4O7.2Li.H2O/c5-1-9-3(7)11-4(8)10-2-6;;;/h;;;1H2/q-2;2*+1
• InChIKey: RZQFSLGJLYJYQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dilithium(1+) ion hydrate oxoboranyl [(oxoboranyl boronato)oxy]boronate
• IUPAC Traditional name: dilithium(1+) ion hydrate oxoboranyl (oxoboranyl boronato)oxyboronate
• Synonyms: Lithium tetraborate hydrate; 四硼酸锂 水合物

Database IDs

• CAS Number: 12007-61-3
• MDL Number: MFCD02684270
• PubChem SID: 162232212
• PubChem CID: 71310091

CALCULATED PROPERTIES

• Acid pKa: 8.192749
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.4375246
• LogD (pH = 7.4): 3.3738635
• Log P: 3.4384
• Molar Refractivity: 9.8222 cm^3
• Polarizability: 11.404126 Å^3
• Polar Surface Area: 107.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: ≥59.0% anhydrous basis; ≥99.9%
• Grade: SAJ first grade
• Empirical Formula (Hill Notation): B4Li2O7 · xH2O