(1R,2'R)-1',1'-difluoro-4,4'',5,5'',6,6'',7,7''-octahydrodispiro[indene-1,5'-[1]titanacyclopentane-2',1''-indene]

• ChemBase编号: 93413
• 分子式: C20H24F2Ti
• 平均质量: 350.2683664
• 单一同位素质量: 350.13255351
• SMILES: [Ti]1([C@]2(C3=C(CCCC3)C=C2)CC[C@]21C1=C(CCCC1)C=C2)(F)F
• Canonical SMILES: F[Ti]1(F)[C@@]2(C=CC3=C2CCCC3)CC[C@@]21C=CC1=C2CCCC1
• InChI: InChI=1S/C20H24.2FH.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;;;/h9-12H,1-8,13-14H2;2*1H;/q;;;+2/p-2
• InChIKey: VGPFGDXZVLJUHC-UHFFFAOYSA-L

名称和登记号

名称

• IUPAC标准名: (1R,2'R)-1',1'-difluoro-4,4'',5,5'',6,6'',7,7''-octahydrodispiro[indene-1,5'-[1]titanacyclopentane-2',1''-indene]
• IUPAC传统名: (1R,2'R)-1',1'-difluoro-4,4'',5,5'',6,6'',7,7''-octahydrodispiro[indene-1,5'-[1]titanacyclopentane-2',1''-indene]
• 别名: [(R,R)-乙烯二(4,5,6,7-四羟基-1-茚基)]二氟钛(IV); (R,R)-Ethylenebis(4,5,6,7-tetrahydroinden-1-yl)difluorotitanium(IV); [(R,R)-Ethylenebis(4,5,6,7-tetrahydro-1-indenyl)]difluorotitanium(IV)

登记号

• CAS号: 214361-86-1
• MDL号: MFCD01863621
• PubChem SID: 162080098
• PubChem CID: 16709911

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 3.429
• LogD (pH = 7.4): 3.429
• Log P: 3.429
• 摩尔折射率: 90.3206 cm^3
• 极化性: 35.8008 Å^3
• 极化表面积: 0.0 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

• 熔点: 230 °C (dec.)(lit.); 230(dec.)°C
• 比旋光度: [α]21/D +1468°, c = 0.07 in methylene chloride

安全信息

• 保存注意事项: Corrosive
• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C)
• 联合国危险货物编号: 1759
• 德国WGK号: 3
• 联合国危险货物等级: 8
• 联合国危险货物包装类别(PG): 2
• 危险公开号: 14-34
• 安全公开号: 26-27-36/37/39-45
• GHS危险品标识: GHS05
• GHS警示词: Danger
• GHS危险声明: H314
• GHS警示性声明: P280-P305 + P351 + P338-P310
• 个人保护装置: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 1759 8/PG 2
• 欧盟补充危害声明: Reacts violently with water.

产品相关信息

• Empirical Formula (Hill Notation): C20H24F2Ti

详细说明

Apollo Scientific Ltd - PC0758

Precatalyst for the highly enantioselective imine hydrosilylation

Sigma Aldrich - 497487

包装
100 mg in glass bottle