(1R)-1-[2-(4,5,6,7-tetrahydro-1H-inden-1-yl)ethyl]-4,5,6,7-tetrahydro-1H-indene; difluorotitanium

• ChemBase编号: 99212
• 分子式: C20H26F2Ti
• 平均质量: 352.2842464
• 单一同位素质量: 352.14820357
• SMILES: F[Ti]F.C1CCCC2=C1[C@@H](C=C2)CCC1C=CC2=C1CCCC2
• Canonical SMILES: C1CCC2=C(C1)C(CC[C@@H]1C=CC3=C1CCCC3)C=C2.F[Ti]F
• InChI: InChI=1S/C20H26.2FH.Ti/c1-3-7-19-15(5-1)9-11-17(19)13-14-18-12-10-16-6-2-4-8-20(16)18;;;/h9-12,17-18H,1-8,13-14H2;2*1H;/q;;;+2/p-2/t17-,18?;;;/m0.../s1
• InChIKey: FEQYWFMRLNHSMC-HYFUBTONSA-L

名称和登记号

名称

• IUPAC标准名: (1R)-1-[2-(4,5,6,7-tetrahydro-1H-inden-1-yl)ethyl]-4,5,6,7-tetrahydro-1H-indene; difluorotitanium
• IUPAC传统名: (1R)-1-[2-(4,5,6,7-tetrahydro-1H-inden-1-yl)ethyl]-4,5,6,7-tetrahydro-1H-indene; difluorotitanium
• 别名: (S,S)-Ethylenebis(4,5,6,7-tetrahydro-1-indenyl)difluorotitanium(IV)

登记号

• CAS号: 178177-04-3
• MDL号: MFCD01863622
• PubChem SID: 162085502
• PubChem CID: 22831432

理论计算性质

• Acid pKa: 16.26767
• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 4.9325805
• LogD (pH = 7.4): 4.9325805
• Log P: 4.9325805
• 摩尔折射率: 89.699 cm^3
• 极化性: 33.784477 Å^3
• 极化表面积: 0.0 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 230(dec.)°C

安全信息

• 保存注意事项: Corrosive/Moisture Sensitive/Store under Argon

详细说明

Apollo Scientific Ltd - PC6741

Precatalyst for the highly enantioselective imine hydrosilylation