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

• ChemBase ID: 106763
• Molecular Formular: C10H10Cl2Ti
• Molecular Mass: 248.9594
• Monoisotopic Mass: 247.96390198
• SMILES: Cl[Ti]12345678(Cl)(C9C1C2C3C49)C1C5C6C7C81
• Canonical SMILES: C12C3C4C5C1[Ti]16782345(C2C1C7C8C62)(Cl)Cl
• InChI: InChI=1S/2C5H5.2ClH.Ti/c2*1-2-4-5-3-1;;;/h2*1-5H;2*1H;/q;;;;+2/p-2
• InChIKey: XKLWATAZDMHTSH-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1271-19-8
• PubChem SID: 162087322
• PubChem CID: 11986554

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -0.294
• LogD (pH = 7.4): -0.294
• Log P: -0.294
• Molar Refractivity: 45.0136 cm^3
• Polarizability: 22.014578 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: XR2050000
• European Hazard Symbols: Flammable (F)
• Risk Statements: R:17
• Safety Statements: S:29

DETAILS

MP Biomedicals - 05201344

MP Biomedicals Rare Chemical collection