1,1-dichloro-1-zircona-1,1'-spirobi[pentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexane]-2,2',4,4'-tetraene

• ChemBase ID: 106747
• Molecular Formular: C10H2Cl2Zr
• Molecular Mass: 284.25288
• Monoisotopic Mass: 281.85805942
• SMILES: Cl[Zr]12345678(Cl)(C9C1=C2C3=C49)C1C5=C6C7=C81
• Canonical SMILES: Cl[Zr]12345678(Cl)(C9C7=C4C1=C89)C1C5=C3C2=C61
• InChI: InChI=1S/2C5H.2ClH.Zr/c2*1-2-4-5-3-1;;;/h2*1H;2*1H;/q;;;;+2/p-2
• InChIKey: YJFFWPMRCNVQFT-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1-dichloro-1-zircona-1,1'-spirobi[pentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexane]-2,2',4,4'-tetraene
• IUPAC Traditional name: 1,1-dichloro-1-zircona-1,1'-spirobi[pentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexane]-2,2',4,4'-tetraene
• Synonyms: bis(CYCLOPENTADIENYL)ZIRCONIUM DICHLORIDE

Database IDs

• CAS Number: 1291-32-3
• PubChem SID: 162088309
• PubChem CID: 417649

CALCULATED PROPERTIES

• Acid pKa: 12.467157
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -6.394
• LogD (pH = 7.4): -6.393999
• Log P: -6.394
• Molar Refractivity: 54.7168 cm^3
• Polarizability: 22.381102 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: ZH7525000
• European Hazard Symbols: Flammable (F)
• Risk Statements: R:15-17
• Safety Statements: S:7/8

DETAILS

MP Biomedicals - 05201291

MP Biomedicals Rare Chemical collection