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

• ChemBase编号: 148856
• 分子式: C12H16Zr
• 平均质量: 251.47944
• 单一同位素质量: 250.02990451
• SMILES: C[Zr+2]C.C1=C[CH-]C=C1.C1=C[CH-]C=C1
• Canonical SMILES: [CH-]1C=CC=C1.[CH-]1C=CC=C1.C[Zr+2]C
• InChI: InChI=1S/2C5H5.2CH3.Zr/c2*1-2-4-5-3-1;;;/h2*1-5H;2*1H3;/q2*-1;;;+2
• InChIKey: IKEOQRGYNJTROV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: bis(cyclopenta-2,4-dien-1-ide); dimethylzirconiumbis(ylium)
• IUPAC传统名: bis(cyclopentadienide); dimethylzirconiumbis(ylium)
• 别名: 双(环戊二烯基)二甲基锆(IV); Dimethyldicyclopentadienylzirconium; Dimethylzirconocene; Bis(cyclopentadienyl)dimethylzirconium(IV)

登记号

• CAS号: 12636-72-5
• MDL号: MFCD01073786
• PubChem SID: 162243029; 24871906
• PubChem CID: 71311367

理论计算性质

• Acid pKa: 16.226988
• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 1.499
• LogD (pH = 7.4): 1.499
• Log P: 2.248
• 摩尔折射率: 21.715 cm^3
• 极化性: 8.791516 Å^3
• 极化表面积: 0.0 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 170 °C (dec.)(lit.)

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: 97%
• 线性分子式: (C5H5)2Zr(CH3)2

详细说明

Sigma Aldrich - 483656

包装
1 g in ampule
Application
Catalyst for:
• Cationic ring-opening polymerization reactions1
• Markovnikov-selective intermolecular hydrothiolation of terminal alkynes2
• Ziegler-Natta polymerizations of alkenes3
• Methylalumination of heterosubstituted arylethynes4
• Precatalyst for intramolecular hydroamination/cyclisation of aminoallenes5