calcium diboranuide

• ChemBase ID: 141121
• Molecular Formular: B2Ca
• Molecular Mass: 61.7
• Monoisotopic Mass: 61.98120178
• SMILES: [BH3-].[BH3-].[Ca+2]
• Canonical SMILES: [BH3-].[BH3-].[Ca+2]
• InChI: InChI=1S/2BH4.Ca/h2*1H4;/q2*-1;+2
• InChIKey: MOUPUCLGEWXWHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: calcium diboranuide
• IUPAC Traditional name: calcium diboranuide
• Synonyms: Calcium borohydride; 硼氢化钙

Database IDs

• CAS Number: 17068-95-0
• MDL Number: MFCD00015973
• PubChem SID: 162235356
• PubChem CID: 10313052

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -1.804
• LogD (pH = 7.4): -1.804
• Log P: -1.804
• Molar Refractivity: 3.2 cm^3
• Polarizability: 3.2773068 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: powder

Safety Information

• European Hazard Symbols: Flammable (F); Toxic (T)
• UN Number: 3131
• German water hazard class: 3
• Hazard Class: 4.3
• Packing Group: 2
• Risk Statements: 11-14/15-23/24/25-34
• Safety Statements: 26-36/37/39-43-45
• GHS Pictograms: GHS02; GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H261-H301-H311-H314-H331
• GHS Precautionary statements: P231 + P232-P261-P280-P301 + P310-P305 + P351 + P338-P422
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3131 4.3/PG 2
• Supplemental Hazard Statements: Reacts violently with water.

Product Information

• Linear Formula: Ca(BH4)2

DETAILS

Sigma Aldrich - 695254

General description
Atomic number of base material: 20
Packaging
1 g in glass bottle
Protocols & Applications
Metal Borohydrides as Hydrogen Storage Materials
Boron-based Hydrogen Storage