hexacalcium tetraborate

• ChemBase ID: 126331
• Molecular Formular: B4Ca6O12
• Molecular Mass: 475.7048
• Monoisotopic Mass: 475.75174292
• SMILES: [Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-]
• Canonical SMILES: [O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2]
• InChI: InChI=1S/4BO3.6Ca/c4*2-1(3)4;;;;;;/q4*-3;6*+2
• InChIKey: KKKYJLNWARAYSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexacalcium tetraborate
• IUPAC Traditional name: hexacalcium tetraborate
• Synonyms: Calcium borate

Database IDs

• CAS Number: 12007-56-6
• PubChem SID: 162220669
• PubChem CID: 22238541; 134660
• Chemspider ID: 118685
• Wikipedia Title: Calcium_borate

CALCULATED PROPERTIES

• LogD (pH = 7.4): -0.52978307
• Log P: -0.5086
• Molar Refractivity: 4.3287 cm^3
• Polarizability: 3.917734 Å^3
• Polar Surface Area: 69.18 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 8.698678
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.5088733

PROPERTIES

Physical Property

• Apperance: bluish white crystal
• Flash Point: Non-flammable

Safety Information

• LD50: 590 mg/kg (oral, mouse)