8-(trifluoromethyl)-8-thiatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-8-ium; tetrafluoroboranuide

• ChemBase编号: 97458
• 分子式: C13H8BF7S
• 平均质量: 340.0674424
• 单一同位素质量: 340.0327992
• SMILES: [S+]1(c2c(cccc2)c2c1cccc2)C(F)(F)F.[B-](F)(F)(F)F
• Canonical SMILES: FC([S+]1c2ccccc2c2c1cccc2)(F)F.F[B-](F)(F)F
• InChI: InChI=1S/C13H8F3S.BF4/c14-13(15,16)17-11-7-3-1-5-9(11)10-6-2-4-8-12(10)17;2-1(3,4)5/h1-8H;/q+1;-1
• InChIKey: VTVISWLINKWMQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(trifluoromethyl)-8-thiatricyclo[7.4.0.0^2,^7]trideca-1(13),2,4,6,9,11-hexaen-8-ium; tetrafluoroboranuide; 8-(trifluoromethyl)-8-thiatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),3,5,10,12-hexaen-8-ium; tetrafluoroboranuide
• IUPAC传统名: 8-(trifluoromethyl)-8-thiatricyclo[7.4.0.0^2,^7]trideca-1(13),2,4,6,9,11-hexaen-8-ium tetrafluoroborate; 8-(trifluoromethyl)-8-thiatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),3,5,10,12-hexaen-8-ium tetrafluoroborate
• 别名: 5-(三氟甲基)二苯并噻吩鎓四氟硼酸盐; 5-(Trifluoromethyl)dibenzothiophenium tetrafluoroborate; Umemoto's reagent; S-(Trifluoromethyl)dibenzothiophenium tetrafluoroborate 98%

登记号

• CAS号: 131880-16-5
• MDL号: MFCD01073545
• PubChem SID: 24871922; 162084065
• PubChem CID: 2777504

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: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 162-164 °C(lit.); 171-172°C
• 闪点: none°C

安全信息

• 保存注意事项: Irritant
• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: 97%
• Empirical Formula (Hill Notation): C13H8BF7S

详细说明

Apollo Scientific Ltd - PC4578

Reagent for trifluoromethylation of nucleophilicorganic compounds. Ask for technical literature

Sigma Aldrich - 483869

包装
1 g in glass bottle
Application

• Pd(II)-catalyzed trifluoromethylation1
• Copper-catalyzed trifluoromethylation of aryl boronic acids using a Collidine as a trifluoromethylating reagent2
• Pd-catalyzed electrophilic ortho-trifluoromethylation of arenes3 Used in the stereoselective preparation of
• Trifluoromethyl-substituted alkenes via copper-catalyzed trifluoromethylation of terminal alkenes4
• Trifluoromethyl-bearing quaternary carbon centers by Pd-catalyzed intramolecular decarboxylative allylation of α-trifluoromethyl β-keto esters5