2,6-dichloro-1-fluoropyridin-1-ium trifluoromethanesulfonate

• ChemBase编号: 7058
• 分子式: C6H3Cl2F4NO3S
• 平均质量: 316.0575328
• 单一同位素质量: 314.9146822
• SMILES: c1c([n+](c(cc1)Cl)F)Cl.C(S(=O)(=O)[O-])(F)(F)F
• Canonical SMILES: [O-]S(=O)(=O)C(F)(F)F.F[n+]1c(Cl)cccc1Cl
• InChI: InChI=1S/C5H3Cl2FN.CHF3O3S/c6-4-2-1-3-5(7)9(4)8;2-1(3,4)8(5,6)7/h1-3H;(H,5,6,7)/q+1;/p-1
• InChIKey: KDFRVNARKRKXQQ-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: 2,6-dichloro-1-fluoropyridin-1-ium trifluoromethanesulfonate
• IUPAC传统名: 2,6-dichloro-1-fluoropyridin-1-ium triflate
• 别名: 1-Fluoro-2,6-dichloropyridinium triflate; 1-Fluoro-2,6-dichloropyridinium triflate; 2,6-Dichloro-1-fluoropyridinium triflate; N-Fluoro-2,6-dichloropyridinium triflate 97%; 2,6-Dichloro-1-fluoropyridin-1-iuM trifluoroMethanesulfonate

登记号

• CAS号: 130433-68-0
• MDL号: MFCD00191438
• PubChem SID: 160970365
• PubChem CID: 2737311

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): -0.916995
• LogD (pH = 7.4): -0.916995
• Log P: -0.916995
• 摩尔折射率: 36.8836 cm^3
• 极化性: 13.579012 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: 121-126 °C; 151-153°C

安全信息

• 保存注意事项: IRRITANT; Irritant
• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C)
• 德国WGK号: 3
• 危险公开号: 35
• 安全公开号: 26-36/37/39-45
• TSCA收录: false
• 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
• 保存温度: 2-8°C

产品相关信息

• 纯度: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C6H3Cl2F4NO3S

详细说明

Sigma Aldrich - 738123

包装
500 mg in glass bottle
Application

• Used in the fluorination of various organic compounds1
• Fluoropyridinium triflates are versatile reagents for transformation of thioglycosides into ο-glycoside, glycosyl azide and sulfoxide2
• Electrolytic partial fluorination and diastereoselective anodic fluorination3
• Regioselective, electrochemical fluorination4
• Fluorination of alkenes with N-F type of reagents5