calcium pentacyclo[3.1.0.0^{1,3}.0^{2,4}.0^{4,6}]hexaborane-1,4-diuide

• ChemBase ID: 108765
• Molecular Formular: B6Ca
• Molecular Mass: 104.944
• Monoisotopic Mass: 106.01842338
• SMILES: [Ca+2].B12B3[B-]41B1B4[B-]231
• Canonical SMILES: B12B3[B-]41B1[B-]23B41.[Ca+2]
• InChI: InChI=1S/B6.Ca/c1-2-5(1)3-4(5)6(1,2)3;/q-2;+2
• InChIKey: AWVIDOFQNLOVRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: calcium pentacyclo[3.1.0.0^{1,3}.0^{2,4}.0^{4,6}]hexaborane-1,4-diuide; calcium pentacyclo[3.1.0.0^1,^3.0^2,^4.0^4,^6]hexaborane-1,4-diuide
• IUPAC Traditional name: calcium(2+) pentacyclo[3.1.0.0^{1,3}.0^{2,4}.0^{4,6}]hexaborane-1,4-diuide; calcium pentacyclo[3.1.0.0^1,^3.0^2,^4.0^4,^6]hexaborane-1,4-diuide
• Synonyms: CALCIUM BORIDE; Calcium hexaboride; Calcium hexaboride; Calcium boride; 硼化钙

Database IDs

• CAS Number: 12007-99-7
• EC Number: 234-525-3
• MDL Number: MFCD00148904
• PubChem SID: 162094344; 24864615
• PubChem CID: 16212529

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

• Apperance: -20 Mesh Powder; -325 Mesh Powder; powder
• Melting Point: 2235°C
• Density: 2.3 g/mL at 25 °C(lit.); 2.30; 2.330 g/ml

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 99.5%; 99+% (metals basis)
• Particle Size: -200 mesh
• Linear Formula: CaB6

DETAILS

MP Biomedicals - 05208643

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 394785

Packaging
10 g in poly bottle