cycloocta-1,3,5,7-tetraene tris(methanidylidyneoxidanium) iron

• ChemBase编号: 147994
• 分子式: C11H8FeO3
• 平均质量: 244.02442
• 单一同位素质量: 243.98228162
• SMILES: [C-]#[O+].[C-]#[O+].[C-]#[O+].C1=CC=CC=CC=C1.[Fe]
• Canonical SMILES: C1=CC=CC=CC=C1.[O+]#[C-].[O+]#[C-].[O+]#[C-].[Fe]
• InChI: InChI=1S/C8H8.3CO.Fe/c1-2-4-6-8-7-5-3-1;3*1-2;/h1-8H
• InChIKey: XAOCYVWRKJTXOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: cycloocta-1,3,5,7-tetraene tris(methanidylidyneoxidanium) iron; (1Z,3Z,5Z,7Z)-cycloocta-1,3,5,7-tetraene tris(methanidylidyneoxidanium) iron
• IUPAC传统名: 1,3,5,7-cyclooctatetraene tris(carbon monoxide) iron; tris(carbon monoxide) cyclooctatetraene iron
• 别名: 三羰基环辛四烯基铁; 1,3,5,7-Cyclooctatetraeneiron tricarbonyl; Cyclooctatetraenetricarbonyliron; NSC 167370; NSC 168049; Tricarbonyl(cyclooctatetraene)iron(II); Tricarbonylcyclooctatetraene iron; (Cyclooctatetraene)iron tricarbonyl

登记号

• CAS号: 12093-05-9
• MDL号: MFCD00001755
• PubChem SID: 24856681; 162242174
• PubChem CID: 11436476

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 2.1088626
• LogD (pH = 7.4): 2.1088626
• Log P: 2.1088626
• 摩尔折射率: 41.2744 cm^3
• 极化性: 13.8722925 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

• 外观: Crystalline
• 熔点: 93-95 °C(lit.); 93-95°C

安全信息

• 保存注意事项: Air Sensitive
• 欧盟危险性物质标志: X; 有害性(Harmful) (Xn)
• 联合国危险货物编号: UN3466
• 德国WGK号: 3
• 联合国危险货物等级: 6.1
• 联合国危险货物包装类别(PG): II
• 危险公开号: 20/21/22
• 安全公开号: 36; 9-36/37-60
• TSCA收录: 否
• GHS危险品标识: GHS06; GHS07
• GHS警示词: Warning
• GHS危险声明: H301-H311-H331; H302-H312-H332
• GHS警示性声明: P261-P301+P310-P361-P302+P352-P405-P501A; P280
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: 98%
• 线性分子式: C8H8Fe(CO)3

详细说明

Sigma Aldrich - 275913

包装
1 g in glass bottle
Application
Catalyst for:
• Light-driven hydrogen generation via reduction of water1
• Growth of multiwalled carbon nanotubes2
• Tandem isomerization-aldol condensation of allylic alcohols3
• Hydrogenation of anthracene and nitrogen heterocycles under water-gas shift conditions4Used:
• For VPE-growth of iron-doped indium phosphide by metal organic chemical vapor deposition (MOCVD)5
• As sensitizer for isomerization of norbornadiene in solar-energy storage6