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

• ChemBase编号: 139906
• 分子式: C12H14FeO
• 平均质量: 230.08396
• 单一同位素质量: 230.03940257
• SMILES: CC(C1=C[CH-]C=C1)O.C1=C[CH-]C=C1.[Fe+2]
• Canonical SMILES: [CH-]1C=CC=C1.CC(C1=C[CH-]C=C1)O.[Fe+2]
• InChI: InChI=1S/C7H9O.C5H5.Fe/c1-6(8)7-4-2-3-5-7;1-2-4-5-3-1;/h2-6,8H,1H3;1-5H;/q2*-1;+2
• InChIKey: YDZCBKCOBVVHFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: λ^2-iron(2+) ion 3-(1-hydroxyethyl)cyclopenta-2,4-dien-1-ide cyclopenta-2,4-dien-1-ide
• IUPAC传统名: λ^2-iron(2+) ion 3-(1-hydroxyethyl)cyclopenta-2,4-dien-1-ide cyclopentadienide
• 别名: α-羟乙基二茂铁; 1-二茂铁基乙醇; α-羟乙基二茂铁; 1-二茂铁基乙醇; α-Ferrocenylethanol; (1-Hydroxyethyl)ferrocene; NSC 162110; α-Methylferrocenemethanol; 1-(Ferrocenyl)ethanol; α-Methylferrocenemethanol; 1-(Ferrocenyl)ethanol

登记号

• CAS号: 1277-49-2
• MDL号: MFCD00013752
• PubChem SID: 162234153; 24862812
• PubChem CID: 16057797

理论计算性质

• Acid pKa: 15.884403
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 0.8781651
• LogD (pH = 7.4): 0.8781651
• Log P: 1.8258
• 摩尔折射率: 32.9497 cm^3
• 极化性: 13.025303 Å^3
• 极化表面积: 20.23 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: 76-79 °C(lit.)

安全信息

• RTECS编号: LK0730000
• 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
• 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: ≥98.0% (HPLC); 97%
• 级别: purum
• Empirical Formula (Hill Notation): C12H14FeO

详细说明

Sigma Aldrich - 369268

包装
1 g in glass bottle
Application

• Ligand in titanium-catalyzed intermolecular hydroamination of terminal alkynes (Markovnikov vs. anti-Markovnikov addition)1Reactant for:
• Single-electron transfer living radical polymerization reactions2
• Preparation of ferrocene-modified thiopyrimidines as anticancer agents3
• Preparation of rersible addition-fragmentation chain transfer (RAFT) agent for RAFT polymerization of styrene4

Sigma Aldrich - 46269

Application

• Ligand in titanium-catalyzed intermolecular hydroamination of terminal alkynes (Markovnikov vs. anti-Markovnikov addition)1Reactant for:
• Single-electron transfer living radical polymerization reactions2
• Preparation of ferrocene-modified thiopyrimidines as anticancer agents3
• Preparation of rersible addition-fragmentation chain transfer (RAFT) agent for RAFT polymerization of styrene4