barium(2+) ion pentacyclo[3.1.0.01,3.02,4.04,6]hexaborane-1,4-diuide

• ChemBase ID: 303923
• Molecular Formular: B6Ba
• Molecular Mass: 202.193
• Monoisotopic Mass: 203.9610794
• SMILES: B12B3[B-]41B1[B-]23B41.[Ba+2]
• Canonical SMILES: B12B3[B-]41B1[B-]23B41.[Ba+2]
• InChI: InChI=1S/B6.Ba/c1-2-5(1)3-4(5)6(1,2)3;/q-2;+2
• InChIKey: YRMJQZPBDSYRPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: barium(2+) ion pentacyclo[3.1.0.0^1,^3.0^2,^4.0^4,^6]hexaborane-1,4-diuide
• IUPAC Traditional name: barium(2+) ion pentacyclo[3.1.0.0^1,^3.0^2,^4.0^4,^6]hexaborane-1,4-diuide
• Synonyms: Barium boride; Barium hexaboride; 六硼化钡

Database IDs

• CAS Number: 12046-08-1
• EC Number: 234-965-6
• MDL Number: MFCD00191767

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -0.6
• LogD (pH = 7.4): -0.6
• Log P: -0.6
• Molar Refractivity: 0.0 cm^3
• Polarizability: 10.224673 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Soluble in HNO3. Insoluble in water
• Apperance: -100 Mesh Powder
• Melting Point: 2270°C
• Density: 4.36

Safety Information

• European Hazard Symbols: X
• UN Number: UN1564
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/22
• Safety Statements: 28
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H302-H332
• GHS Precautionary statements: P261-P264-P304+P340-P301+P312-P312-P501A

Product Information

• Purity: 99.5% (metals basis)