1-fluoro-2,4,6-trimethylpyridin-1-ium trifluoromethanesulfonate

• ChemBase编号: 97336
• 分子式: C9H11F4NO3S
• 平均质量: 289.2471528
• 单一同位素质量: 289.0395771
• SMILES: [n+]1(c(cc(cc1C)C)C)F.S(=O)(=O)(C(F)(F)F)[O-]
• Canonical SMILES: FC(S(=O)(=O)[O-])(F)F.Cc1cc(C)cc([n+]1F)C
• InChI: InChI=1S/C8H11FN.CHF3O3S/c1-6-4-7(2)10(9)8(3)5-6;2-1(3,4)8(5,6)7/h4-5H,1-3H3;(H,5,6,7)/q+1;/p-1
• InChIKey: PRIGFEJKMMRJSF-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: 1-fluoro-2,4,6-trimethylpyridin-1-ium trifluoromethanesulfonate
• IUPAC传统名: 1-fluoro-2,4,6-trimethylpyridin-1-ium triflate
• 别名: 1-氟-2,4,6-三甲基吡啶三氟甲烷磺酸盐; 1-Fluoro-sym-collidinium triflate; 1-Fluoro-2,4,6-trimethylpyridinium triflate; N-Fluoro-2,4,6-trimethylpyridinium triflate 97%

登记号

• CAS号: 107264-00-6
• MDL号: MFCD00067525
• Beilstein号: 4777118
• PubChem SID: 24863547; 162083946
• PubChem CID: 2724575

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): -1.7106423
• LogD (pH = 7.4): -1.7106423
• Log P: -1.7106423
• 摩尔折射率: 41.995 cm^3
• 极化性: 14.589472 Å^3
• 极化表面积: 3.88 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: 162-165 °C(lit.); 164-170 °C; 168-170°C

安全信息

• 保存注意事项: Irritant
• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C)
• 联合国危险货物编号: 3261
• 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: 34
• 安全公开号: 36-45
• 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
• RID/ADR: UN 3261 8/PG 2
• 保存温度: 2-8°C

产品相关信息

• 纯度: 85%; 95%
• 级别: technical grade
• Empirical Formula (Hill Notation): C9H11F4NO3S

详细说明

Apollo Scientific Ltd - PC4377Y

Electrophilic fluorinating agent

Sigma Aldrich - 738115

包装
1 g in glass bottle
Application
Reactant for:
• Pd(II)-catalyzed para-selective C-H arylation1
• Fluorination reactions2
• Oxidant in oxidatively-induced aryl-CF3 bond-formation3
• Pd(II)-catalyzed C-H olefination reactions4

Sigma Aldrich - 378216

包装
1, 5 g in glass bottle
Application
Reactant for:
• Pd(II)-catalyzed para-selective C-H arylation1
• Fluorination reactions2
• Oxidant in oxidatively-induced aryl-CF3 bond-formation3
• Pd(II)-catalyzed C-H olefination reactions4