dimethylzirconiumbis(ylium); bis(pentamethylcyclopenta-2,4-dien-1-ide)

• ChemBase ID: 146801
• Molecular Formular: C22H36Zr
• Molecular Mass: 391.74524
• Monoisotopic Mass: 390.18640515
• SMILES: C[Zr+2]C.CC1=C([C-](C(=C1C)C)C)C.CC1=C([C-](C(=C1C)C)C)C
• Canonical SMILES: C[C-]1C(=C(C(=C1C)C)C)C.C[C-]1C(=C(C(=C1C)C)C)C.C[Zr+2]C
• InChI: InChI=1S/2C10H15.2CH3.Zr/c2*1-6-7(2)9(4)10(5)8(6)3;;;/h2*1-5H3;2*1H3;/q2*-1;;;+2
• InChIKey: RAKGPWJPYCHIRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethylzirconiumbis(ylium); bis(pentamethylcyclopenta-2,4-dien-1-ide)
• IUPAC Traditional name: dimethylzirconiumbis(ylium); bis(pentamethylcyclopenta-2,4-dien-1-ide)
• Synonyms: Dimethylbis(pentamethylcyclopentadienyl)zirconium(IV); 二甲基双(五甲基环戊二烯基)锆(IV)

Database IDs

• CAS Number: 67108-80-9
• MDL Number: MFCD01863658
• PubChem SID: 24873534; 162240993
• PubChem CID: 71311240

CALCULATED PROPERTIES

• Acid pKa: 16.574366
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.7594643
• LogD (pH = 7.4): 2.7594643
• Log P: 4.3233
• Molar Refractivity: 46.921 cm^3
• Polarizability: 17.660542 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: solid
• Melting Point: 205-207 °C (dec.)(lit.)
• Flash Point: 194 °F; 90 °C

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Empirical Formula (Hill Notation): C22H36Zr

DETAILS

Sigma Aldrich - 510793

Packaging
5 g in ampule