titanium(4+) ion tetrakis(propan-2-olate)

• ChemBase编号: 295297
• 分子式: C12H28O4Ti
• 平均质量: 284.21532
• 单一同位素质量: 284.14670568
• SMILES: CC(C)[O-].CC(C)[O-].CC(C)[O-].CC(C)[O-].[Ti+4]
• Canonical SMILES: [O-]C(C)C.[O-]C(C)C.[O-]C(C)C.[O-]C(C)C.[Ti+4]
• InChI: InChI=1S/4C3H7O.Ti/c4*1-3(2)4;/h4*3H,1-2H3;/q4*-1;+4
• InChIKey: VXUYXOFXAQZZMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: titanium(4+) ion tetrakis(propan-2-olate)
• IUPAC传统名: titanium(4+) ion tetrakis(propan-2-olate)
• 别名: 四异丙醇钛(IV); Tetraisopropoxytitanium(IV); Tetraisopropyl orthotitanate; Titanium(IV) isopropoxide

登记号

• CAS号: 546-68-9
• EC号: 208-909-6
• MDL号: MFCD00008871
• Beilstein号: 3679474
• 默克索引号: 149480
• PubChem SID: 180680828
• PubChem CID: 11026

理论计算性质

• Acid pKa: 17.262587
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 0.2548059
• 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

分子性质

理化性质

• 外观: Liquid
• 熔点: 16-20°C
• 沸点: 232°C
• 闪点: 46°C(115°F)
• 密度: 0.955
• 折射率: 1.4640

安全信息

• 保存注意事项: Moisture Sensitive
• RTECS编号: NT8060000
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 联合国危险货物编号: UN2413
• 联合国危险货物等级: 3
• 联合国危险货物包装类别(PG): III
• 危险公开号: 10-36
• 安全公开号: 26-60
• TSCA收录: 是
• GHS危险品标识: GHS02; GHS07
• GHS危险声明: H226-H319
• GHS警示性声明: P210-P241-P303+P361+P353-P305+P351+P338-P403+P235-P501A

产品相关信息

• 纯度: 95%; 99.995% (metals basis)

参考文献

• For use in the Sharpless enantioselective epoxidation of allylic alcohols, see tert-Butyl hydroperoxide, A13926. For analogous enantioselective oxidation of sulfides to sulfoxides, see Cumene hydroperoxide, L06866. Epoxy alcohols can also be obtained in high yield in one pot by hydroperoxidation of alkenes with singlet oxygen in the presence of Ti(O-i-Pr)₄: J. Am. Chem. Soc., 111, 203 (1989).
• Also catalyzes the ring-opening of 2,3-epoxy alcohols (e.g. from the above reactions) with various nucleophiles, including amines, thiols, thiolate anions, halides, carboxylates etc. The mild conditions result in increased regioselectivity: J. Org. Chem., 50, 1557 (1985).
• See also Dimethylamine hydrochloride, A12133.
• For conversion of epoxides to episulfides, see Thiourea, A12828. For use in reductive alkylation of amines, see Sodium cyanoborohydride, 87839. For use in enantioselective synthesis of homoallylic alcohols, see (R)-(+)-1,1'-Bi(2-naphthol), L08305. For reduction of amides to aldehydes, see Diphenylsilane, A10884.
• For a brief feature on uses of the reagent, see: Synlett, 2261 (2003).
• Catalyst for transesterification, avoiding acidic or basic conditions. The reaction is carried out such that one alcohol is removed to displace the equilibrium: Synthesis, 138 (1982); Org. Synth. Coll., 8, 201 (1993). For application to carbamates, including Boc to Cbz conversion, see: J. Org. Chem., 62, 7096 (1997).