1-[2-(1H-inden-1-yl)ethyl]-1H-indene; dichlorozirconium

• ChemBase ID: 146215
• Molecular Formular: C20H18Cl2Zr
• Molecular Mass: 420.48692
• Monoisotopic Mass: 417.98325994
• SMILES: c1ccc2c(c1)C=CC2CCC1C=Cc2c1cccc2.Cl[Zr]Cl
• Canonical SMILES: c1ccc2c(c1)C(CCC1C=Cc3c1cccc3)C=C2.Cl[Zr]Cl
• InChI: InChI=1S/C20H18.2ClH.Zr/c1-3-7-19-15(5-1)9-11-17(19)13-14-18-12-10-16-6-2-4-8-20(16)18;;;/h1-12,17-18H,13-14H2;2*1H;/q;;;+2/p-2
• InChIKey: IJSDUKZKUCXMRL-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(1H-inden-1-yl)ethyl]-1H-indene; dichlorozirconium
• IUPAC Traditional name: 1-[2-(1H-inden-1-yl)ethyl]-1H-indene; dichlorozirconium
• Synonyms: Dichloro[rac-ethylenebis(indenyl)]zirconium(IV); rac-乙烯双(1-茚基)二氯化锆

Database IDs

• CAS Number: 100080-82-8
• MDL Number: MFCD01314544
• PubChem SID: 162240414; 24864508
• PubChem CID: 53486413

CALCULATED PROPERTIES

• Acid pKa: 19.223783
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.5137315
• LogD (pH = 7.4): 5.5137315
• Log P: 5.5137315
• Molar Refractivity: 87.4066 cm^3
• Polarizability: 33.016903 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Corrosive (C)
• German water hazard class: 3
• Risk Statements: 22-34-40
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H314-H351
• GHS Precautionary statements: P280-P305 + P351 + P338-P310

Product Information

• Impurities: ≤3% dichloromethane
• Empirical Formula (Hill Notation): C20H16Cl2Zr

DETAILS

Sigma Aldrich - 393231

Packaging
1 g in glass bottle