λ2-iron(2+) ion 3-(1-chloro-3-oxoprop-1-en-1-yl)cyclopenta-2,4-dien-1-ide cyclopenta-2,4-dien-1-ide

• ChemBase编号: 139514
• 分子式: C13H11ClFeO
• 平均质量: 274.52384
• 单一同位素质量: 273.98478015
• SMILES: C1=C[CH-]C=C1.[CH-]1C=CC(=C1)/C(=C/C=O)/Cl.[Fe+2]
• Canonical SMILES: [CH-]1C=CC=C1.O=C/C=C(/C1=C[CH-]C=C1)\Cl.[Fe+2]
• InChI: InChI=1S/C8H6ClO.C5H5.Fe/c9-8(5-6-10)7-3-1-2-4-7;1-2-4-5-3-1;/h1-6H;1-5H;/q2*-1;+2
• InChIKey: BYIKGQQCVGKGKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: λ^2-iron(2+) ion 3-(1-chloro-3-oxoprop-1-en-1-yl)cyclopenta-2,4-dien-1-ide cyclopenta-2,4-dien-1-ide
• IUPAC传统名: λ^2-iron(2+) ion 3-(1-chloro-3-oxoprop-1-en-1-yl)cyclopenta-2,4-dien-1-ide cyclopentadienide
• 别名: (1-氯-2-甲酰基乙烯基)二茂铁; (1-Chloro-3-oxo-1-propenyl)ferrocene; 3-Ferrocenyl-3-chloropropenal; [(1-Chloro-2-formylvinyl)cyclopentadienyl]cyclopentadienyliron; β-Ferrocenyl-β-chloroacrolein; (1-Chloro-2-formylvinyl)ferrocene

登记号

• CAS号: 12085-68-6
• MDL号: MFCD03416839
• PubChem SID: 24881457; 162233762
• PubChem CID: 71310257

理论计算性质

• Log P: 1.72
• 摩尔折射率: 42.5077 cm^3
• 极化性: 15.873866 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
• Acid pKa: 14.522657
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 1.3872272
• LogD (pH = 7.4): 1.3872272

分子性质

理化性质

• 外观: solid
• 熔点: 74-78 °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

• Empirical Formula (Hill Notation): C13H11ClFeO

详细说明

Sigma Aldrich - 593591

包装
1 g in glass bottle
Application
Reactant for synthesis of:
• Ferrocene-based hydrazones1 and pyrazoles2
• Complexes with linked ferrocene moieties3Reactant for:
• Converstion of mathyl ketones into terminal acetylenes4
• Addition and cycloaddition reaction kinetics of substituted ferrocenylketenes5
• Reaction with phenylenediamine in the presence of nickel diacetate6