[3-(trifluoromethyl)phenyl](2,4,6-trimethylphenyl)iodanium trifluoromethanesulfonate

• ChemBase编号: 144244
• 分子式: C17H15F6IO3S
• 平均质量: 540.2590892
• 单一同位素质量: 539.96908266
• SMILES: Cc1cc(c(c(c1)C)[I+]c1cccc(c1)C(F)(F)F)C.C(F)(F)(F)S(=O)(=O)[O-]
• Canonical SMILES: [O-]S(=O)(=O)C(F)(F)F.Cc1cc(C)c(c(c1)C)[I+]c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C16H15F3I.CHF3O3S/c1-10-7-11(2)15(12(3)8-10)20-14-6-4-5-13(9-14)16(17,18)19;2-1(3,4)8(5,6)7/h4-9H,1-3H3;(H,5,6,7)/q+1;/p-1
• InChIKey: FKQZCCNYTGBVPK-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: [3-(trifluoromethyl)phenyl](2,4,6-trimethylphenyl)iodanium trifluoromethanesulfonate
• IUPAC传统名: [3-(trifluoromethyl)phenyl](2,4,6-trimethylphenyl)iodanium triflate
• 别名: [3-(Trifluoromethyl)phenyl](2,4,6-trimethylphenyl)iodonium trifluoromethanesulfonate; [3-(Trifluoromethyl)phenyl](2,4,6-trimethylphenyl)iodonium triflate

登记号

• CAS号: 1204518-08-0
• MDL号: MFCD20264880
• Beilstein号: 20040214
• PubChem SID: 162238460
• PubChem CID: 45379265

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 6.981518
• LogD (pH = 7.4): 6.981518
• Log P: 6.981518
• 摩尔折射率: 85.9921 cm^3
• 极化性: 34.437943 Å^3
• 极化表面积: 0.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

安全信息

• 欧盟危险性物质标志: 有毒(Toxic) (T)
• 德国WGK号: 3
• 危险公开号: 25-36/37/38
• 安全公开号: 26-45
• GHS危险品标识: GHS06
• GHS警示词: Danger
• GHS危险声明: H301-H315-H319-H335
• GHS警示性声明: P261-P301 + P310-P305 + P351 + P338

产品相关信息

• 纯度: ≥97.0% (HPLC)
• 主要成分: carbon content, 36.7-38.9%
• Empirical Formula (Hill Notation): C17H15F6IO3S