titanium(4+) ion tris(propan-2-olate) chloride

• ChemBase编号: 295764
• 分子式: C9H21ClO3Ti
• 平均质量: 260.58124
• 单一同位素质量: 260.06586851
• SMILES: CC(C)[O-].CC(C)[O-].CC(C)[O-].[Cl-].[Ti+4]
• Canonical SMILES: [O-]C(C)C.[O-]C(C)C.[O-]C(C)C.[Cl-].[Ti+4]
• InChI: InChI=1S/3C3H7O.ClH.Ti/c3*1-3(2)4;;/h3*3H,1-2H3;1H;/q3*-1;;+4/p-1
• InChIKey: IFMWVBVPVXRZHE-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: titanium(4+) ion tris(propan-2-olate) chloride
• IUPAC传统名: titanium(4+) ion tris(propan-2-olate) chloride
• 别名: 三异丙氧化氯钛; Chlorotriisopropoxytitanium; Titanium chloride triisopropoxide; Chlorotitanium triisopropoxide

登记号

• CAS号: 20717-86-6
• MDL号: MFCD00009861
• PubChem SID: 180681295
• PubChem CID: 3084342

理论计算性质

• LogD (pH = 7.4): 0.25480592
• Log P: 0.25480592
• 摩尔折射率: 27.979 cm^3
• 极化性: 6.5838666 Å^3
• 极化表面积: 23.06 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true
• Acid pKa: 17.262587
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 0.2548059

分子性质

理化性质

• 熔点: 37-44°C
• 沸点: 63-66°C/0.1mm
• 闪点: 31°C(87°F)
• 密度: 1.091

安全信息

• 保存注意事项: Moisture Sensitive
• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C); 易燃性(Flammable) (F)
• 联合国危险货物编号: UN2921
• 联合国危险货物等级: 8
• 联合国危险货物包装类别(PG): II
• 危险公开号: 11-34
• 安全公开号: 26-36/37/39-45
• TSCA收录: 是
• GHS危险品标识: GHS02; GHS05
• GHS危险声明: H314-H318-H228
• GHS警示性声明: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A

产品相关信息

• 纯度: 95%

参考文献

• Reacts with the Li enolates of ketones to give Ti(IV) enolates which undergo the aldol condensation with pronounced erythro-selectivity: Tetrahedron Lett., 22, 4691 (1981). This selectivity can be extended to aldehydes by using the Li derivatives of their N,N-dimethylhydrazones: Angew. Chem. Int. Ed., 21, 864 (1982).
• In combination with cyclopentylmagnesium bromide, forms a Ti(II) species which mediates the reaction of vinyltributyltin with esters or amides to give trisubstituted cyclopropylstannanes with high diastereoselectivity: J. Org. Chem., 63, 9135 (1998).