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

• ChemBase编号: 149172
• 分子式: C10H11BFeO2
• 平均质量: 229.84914
• 单一同位素质量: 230.02014749
• SMILES: B(C1=C[CH-]C=C1)(O)O.C1=C[CH-]C=C1.[Fe+2]
• Canonical SMILES: [CH-]1C=CC=C1.OB(C1=C[CH-]C=C1)O.[Fe+2]
• InChI: InChI=1S/C5H6BO2.C5H5.Fe/c7-6(8)5-3-1-2-4-5;1-2-4-5-3-1;/h1-4,7-8H;1-5H;/q2*-1;+2
• InChIKey: XCHXIPVWFCEEMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: λ^2-iron(2+) ion 3-(dihydroxyboranyl)cyclopenta-2,4-dien-1-ide cyclopenta-2,4-dien-1-ide
• IUPAC传统名: λ^2-iron(2+) ion 3-(dihydroxyboranyl)cyclopenta-2,4-dien-1-ide cyclopentadienide
• 别名: 二茂铁硼酸; (Boronocyclopentadienyl)cyclopentadienyl iron; NSC 119337; Ferroceneboronic acid

登记号

• CAS号: 12152-94-2
• EC号: 235-272-1
• MDL号: MFCD00059074
• PubChem SID: 162243340; 24869079
• PubChem CID: 49822722

理论计算性质

• Acid pKa: 14.71796
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.3037
• LogD (pH = 7.4): 0.30369997
• Log P: 1.8412
• 摩尔折射率: 26.2605 cm^3
• 极化性: 11.876169 Å^3
• 极化表面积: 40.46 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 145-150 °C (dec.)(lit.)

安全信息

• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26-36/37
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: ≥97.0% (HPLC)
• Empirical Formula (Hill Notation): C10H11BFeO2

详细说明

Sigma Aldrich - 455547

Other Notes
含有不定量的酸酐
包装
5, 25 g in glass bottle
Application
Redox-acitce electrochemical probe to monitor interactions involving sugars1Reactant involved in:
• Synthesis of ferrocene-appended subporphyrins for electrochemical property studies2
• Synthesis of catalysts for polymerization of olefins3
• Suzuki-coupling reaction with organic triflates4,5
• Catalytic ortho-lithiation6

Sigma Aldrich - 56257

Application
用于油菜素甾醇测定的衍生化试剂7
Redox-acitce electrochemical probe to monitor interactions involving sugars1Reactant involved in:
• Synthesis of ferrocene-appended subporphyrins for electrochemical property studies2
• Synthesis of catalysts for polymerization of olefins3
• Suzuki-coupling reaction with organic triflates4,5
• Catalytic ortho-lithiation6
Other Notes
含有不定量的酸酐