8-(trifluoromethyl)-8-thiatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),3,5,10,12-hexaen-8-ium trifluoromethanesulfonate

• ChemBase编号: 93245
• 分子式: C14H8F6O3S2
• 平均质量: 402.3319392
• 单一同位素质量: 401.98190544
• SMILES: S(=O)(=O)(C(F)(F)F)[O-].[S+]1(c2c(cccc2)c2c1cccc2)C(F)(F)F
• Canonical SMILES: [O-]S(=O)(=O)C(F)(F)F.FC([S+]1c2ccccc2c2c1cccc2)(F)F
• InChI: InChI=1S/C13H8F3S.CHF3O3S/c14-13(15,16)17-11-7-3-1-5-9(11)10-6-2-4-8-12(10)17;2-1(3,4)8(5,6)7/h1-8H;(H,5,6,7)/q+1;/p-1
• InChIKey: QXXHXTRTGZBOGD-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: 8-(trifluoromethyl)-8-thiatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),3,5,10,12-hexaen-8-ium trifluoromethanesulfonate; 8-(trifluoromethyl)-8-thiatricyclo[7.4.0.0^2,^7]trideca-1(13),2,4,6,9,11-hexaen-8-ium trifluoromethanesulfonate
• IUPAC传统名: 8-(trifluoromethyl)-8-thiatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),3,5,10,12-hexaen-8-ium triflate; 8-(trifluoromethyl)-8-thiatricyclo[7.4.0.0^2,^7]trideca-1(13),2,4,6,9,11-hexaen-8-ium triflate
• 别名: 5-(三氟甲基)二苯并噻吩鎓三氟甲磺酸盐; S-(Trifluoromethyl)dibenzothiophenium trifluoromethanesulphonate; S-(Trifluoromethyl)dibenzothiophenium triflate; S-(Trifluoromethyl)dibenzothiophenium trifluoromethanesulfonate; 5-(Trifluoromethyl)dibenzothiophenium trifluoromethanesulfonate

登记号

• CAS号: 129946-88-9
• MDL号: MFCD00236132
• PubChem SID: 162079930; 24871923
• PubChem CID: 2777507

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 3.630507
• LogD (pH = 7.4): 3.630507
• Log P: 3.630507
• 摩尔折射率: 61.5583 cm^3
• 极化性: 24.794085 Å^3
• 极化表面积: 0.0 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 150 °C(lit.); 155°C

安全信息

• 保存注意事项: Irritant
• 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: 97%
• Empirical Formula (Hill Notation): C14H8F6O3S2

详细说明

Apollo Scientific Ltd - PC0512

Trifluoromethylating agent. Technical bulletin available

Sigma Aldrich - 483877

包装
1 g in glass bottle
Application

• Pd(II)-catalyzed trifluoromethylation1
• Electrophilic trifluoromethylation in ionic liquids2
• Used in the stereoselective preparation of trifluoromethylalkynes by trifluoromethylation of terminal alkynes using Umemoto′s reagent and a copper catalyst3,4