1,2-dibora-3-zirconacycloprop-1-ene

• ChemBase ID: 302860
• Molecular Formular: B2H2Zr
• Molecular Mass: 114.86188
• Monoisotopic Mass: 113.93896486
• SMILES: [BH]1=[BH][Zr]1
• Canonical SMILES: [BH]1=[BH][Zr]1
• InChI: InChI=1S/B2.Zr/c1-2;/q+2;-2
• InChIKey: CELJMRKHYCQJEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dibora-3-zirconacycloprop-1-ene
• IUPAC Traditional name: 1,2-dibora-3-zirconacycloprop-1-ene
• Synonyms: Zirconium diboride; Zirconium boride; 硼化锆

Database IDs

• CAS Number: 12045-64-6
• EC Number: 234-963-5
• MDL Number: MFCD00064648

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.2
• LogD (pH = 7.4): 2.2
• Log P: 2.2
• Molar Refractivity: 0.0 cm^3
• Polarizability: 7.3789454 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: -325 Mesh Powder
• Melting Point: 3000°C

Safety Information

• European Hazard Symbols: Flammable (F)
• UN Number: UN3178
• Hazard Class: 4.1
• Packing Group: III
• Risk Statements: 11
• Safety Statements: 33
• TSCA Listed: 是
• GHS Pictograms: GHS02
• GHS Hazard statements: H228
• GHS Precautionary statements: P210-P241-P280-P240-P370+P378A

Product Information

• Purity: 99.5% (metals basis excluding Hf)