λ2-iron(2+) ion 3-benzoylcyclopenta-2,4-dien-1-ide cyclopenta-2,4-dien-1-ide

• ChemBase编号: 131878
• 分子式: C17H14FeO
• 平均质量: 290.13746
• 单一同位素质量: 290.03940257
• SMILES: c1ccc(cc1)C(=O)C1=C[CH-]C=C1.[CH-]1C=CC=C1.[Fe+2]
• Canonical SMILES: [CH-]1C=CC=C1.O=C(c1ccccc1)C1=C[CH-]C=C1.[Fe+2]
• InChI: InChI=1S/C12H9O.C5H5.Fe/c13-12(11-8-4-5-9-11)10-6-2-1-3-7-10;1-2-4-5-3-1;/h1-9H;1-5H;/q2*-1;+2
• InChIKey: PWUMGRPMAGSFJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: λ^2-iron(2+) ion 3-benzoylcyclopenta-2,4-dien-1-ide cyclopenta-2,4-dien-1-ide
• IUPAC传统名: λ^2-iron(2+) ion 3-benzoylcyclopenta-2,4-dien-1-ide cyclopentadienide
• 别名: 苯甲酰基二茂铁; 苯甲酰二茂铁; Benzoylferrocene; Ferrecenophenone; Ferrocenyl phenyl ketone; Ferrocenyl(phenyl)methanone; NSC 54800; (Benzoylcyclopentadienyl)cyclopentadienyliron

登记号

• CAS号: 1272-44-2
• EC号: 215-054-2
• MDL号: MFCD00001431
• PubChem SID: 162226155; 24861687
• PubChem CID: 16052452

理论计算性质

• Acid pKa: 12.862139
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.688293
• LogD (pH = 7.4): 2.6882915
• Log P: 3.4694
• 摩尔折射率: 52.2905 cm^3
• 极化性: 20.398958 Å^3
• 极化表面积: 17.07 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 105-107 °C(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: ≥98%
• Empirical Formula (Hill Notation): C17H14FeO

详细说明

Sigma Aldrich - 349585

包装
5, 25 g in glass bottle
Application
Reactant for:
• Deprotonative metalation of ferrocenes1
• Oxidative chemistry2
• Reduction of ferrocenyl ketones3
• Polymerization of C-ferrocenyl-substituted phosphaalkene4Reactant for synthesis of:
• Planat chiral triferrocenylmethane derivative5
• Chiral ferrocenyl alcohols via asymmetric transfer hydrogenation6