1-[2-(4,5,6,7-tetrahydro-2H-inden-2-id-1-yl)ethyl]-4,5,6,7-tetrahydro-2H-inden-2-ide; dimethylzirconiumbis(ylium)

• ChemBase ID: 138258
• Molecular Formular: C22H30Zr
• Molecular Mass: 385.6976
• Monoisotopic Mass: 384.13945496
• SMILES: C[Zr+2]C.C1CCC2=C([CH-]C=C2C1)CCC1=C2C(=C[CH-]1)CCCC2
• Canonical SMILES: C1CCC2=C[CH-]C(=C2C1)CCC1=C2CCCCC2=C[CH-]1.C[Zr+2]C
• InChI: InChI=1S/C20H24.2CH3.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;;;/h9-12H,1-8,13-14H2;2*1H3;/q-2;;;+2
• InChIKey: WLHHVUHMSMGQKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4,5,6,7-tetrahydro-2H-inden-2-id-1-yl)ethyl]-4,5,6,7-tetrahydro-2H-inden-2-ide; dimethylzirconiumbis(ylium)
• IUPAC Traditional name: 1-[2-(4,5,6,7-tetrahydro-2H-inden-2-id-1-yl)ethyl]-4,5,6,7-tetrahydro-2H-inden-2-ide; dimethylzirconiumbis(ylium)
• Synonyms: Ethylenebis(4,5,6,7-tetrahydro-1-indenyl)dimethylzirconium(IV); 乙烯二(4,5,6,7-四氢-1-茚基)二甲基锆(IV)

Database IDs

• CAS Number: 112243-80-8
• MDL Number: MFCD03093918
• PubChem SID: 162232515
• PubChem CID: 71310125

CALCULATED PROPERTIES

• Acid pKa: 15.696604
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.8452644
• LogD (pH = 7.4): 4.8452644
• Log P: 7.3724
• Molar Refractivity: 86.6746 cm^3
• Polarizability: 33.253742 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 150-155 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C22H30Zr