bis(3-methylcyclopenta-2,4-dien-1-ide); dichlorozirconiumbis(ylium)

• ChemBase ID: 137994
• Molecular Formular: C12H14Cl2Zr
• Molecular Mass: 320.36956
• Monoisotopic Mass: 317.95195981
• SMILES: CC1=C[CH-]C=C1.CC1=C[CH-]C=C1.Cl[Zr+2]Cl
• Canonical SMILES: CC1=C[CH-]C=C1.CC1=C[CH-]C=C1.Cl[Zr+2]Cl
• InChI: InChI=1S/2C6H7.2ClH.Zr/c2*1-6-4-2-3-5-6;;;/h2*2-5H,1H3;2*1H;/q2*-1;;;+4/p-2
• InChIKey: ZUYRMIQFRZTNFG-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(3-methylcyclopenta-2,4-dien-1-ide); dichlorozirconiumbis(ylium)
• IUPAC Traditional name: bis(3-methylcyclopenta-2,4-dien-1-ide); dichlorozirconiumbis(ylium)
• Synonyms: Bis(methylcyclopentadienyl)zirconium(IV) dichloride; 双(甲基环戊二烯)二氯化锆(IV)

Database IDs

• CAS Number: 12109-71-6
• MDL Number: MFCD00672106
• PubChem SID: 24871749; 162232253
• PubChem CID: 71310096

CALCULATED PROPERTIES

• Acid pKa: 16.116909
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.7423613
• LogD (pH = 7.4): 1.7423613
• Log P: 2.7152
• Molar Refractivity: 26.7562 cm^3
• Polarizability: 10.544586 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180.5-184 °C(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 15-34
• Safety Statements: 26-27-36/37/39-45
• GHS Pictograms: GHS02; GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H261-H314
• GHS Precautionary statements: P231 + P232-P280-P305 + P351 + P338-P310-P422
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C12H14Cl2Zr