λ2-iron(2+) ion 3-[cyclopenta-1,4-dien-3-id-1-yl(phenyl)phosphanyl]cyclopenta-2,4-dien-1-ide

• ChemBase编号: 151706
• 分子式: C16H13FeP
• 平均质量: 292.093181
• 单一同位素质量: 292.01042455
• SMILES: c1ccc(cc1)P(C1=C[CH-]C=C1)C1=C[CH-]C=C1.[Fe+2]
• Canonical SMILES: c1ccc(cc1)P(C1=C[CH-]C=C1)C1=C[CH-]C=C1.[Fe+2]
• InChI: InChI=1S/C16H13P.Fe/c1-2-8-14(9-3-1)17(15-10-4-5-11-15)16-12-6-7-13-16;/h1-13H;/q-2;+2
• InChIKey: GQRVFMXNDVZWJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: λ^2-iron(2+) ion 3-[cyclopenta-1,4-dien-3-id-1-yl(phenyl)phosphanyl]cyclopenta-2,4-dien-1-ide
• IUPAC传统名: λ^2-iron(2+) ion 3-[cyclopenta-1,4-dien-3-id-1-yl(phenyl)phosphanyl]cyclopenta-2,4-dien-1-ide
• 别名: 1,1′-(二茂铁二基)苯膦; 1,1′-双(苯基亚膦基)二茂铁; 1,1′-(Ferrocenediyl)phenylphosphine; 1,1′-Bis(phenylphosphinidene)ferrocene

登记号

• CAS号: 72954-06-4
• MDL号: MFCD04974069
• PubChem SID: 162245856; 24880349
• PubChem CID: 71311529

理论计算性质

• Acid pKa: 13.257869
• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 2.454476
• LogD (pH = 7.4): 2.4543993
• Log P: 5.5094
• 摩尔折射率: 72.9369 cm^3
• 极化性: 29.112366 Å^3
• 极化表面积: 0.0 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 88-92 °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
• 保存温度: 2-8°C

产品相关信息

• 纯度: 97%
• 线性分子式: C5H4PC6H5C5H4Fe

详细说明

Sigma Aldrich - 567159

包装
1 g in glass bottle
Application
Reactant for:
• Preparation of macrocyclic tridentate ferrocenylphosphine ligands1
• Preparation of phosphorus-bridged ferrocenophane with syn and anti conformations2
• Reaction with phenyllithium and chlorophosphine to give ferrocenediyl ligand and its rhodium complex catalyst for selective hydroformylation of alkenes3
• Ring-opening reactions via ring slippage4
• Preparation of palladium chloro (ferrocene-bridged)phosphine-phosphonite complex for catalysis of Heck reaction of iodobenzene with Me acrylate5