1-fluoropyridin-1-ium trifluoromethanesulfonate

• ChemBase编号: 9973
• 分子式: C6H5F4NO3S
• 平均质量: 247.1674128
• 单一同位素质量: 246.99262691
• SMILES: F[n+]1ccccc1.FC(F)(F)S(=O)(=O)[O-]
• Canonical SMILES: [O-]S(=O)(=O)C(F)(F)F.F[n+]1ccccc1
• InChI: InChI=1S/C5H5FN.CHF3O3S/c6-7-4-2-1-3-5-7;2-1(3,4)8(5,6)7/h1-5H;(H,5,6,7)/q+1;/p-1
• InChIKey: JFZMMCYRTJBQQI-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: 1-fluoropyridin-1-ium trifluoromethanesulfonate
• IUPAC传统名: 1-fluoropyridin-1-ium triflate
• 别名: 1-氟吡啶三氟甲磺酸盐; 三氟甲磺酸 N-吡啶鎓; N-氟吡啶鎓三氟甲磺酸盐; N-Fluoropyridinium trifluoromethanesulfonate; 1-Fluoropyridinium trifluoromethanesulfonate; 1-Fluoropyridinium triflate; N-Fluoropyridinium trifluoromethanesulphonate 99%; N-Fluoropyridinium triflate; N-Fluoropyridinium trifluoromethanesulfonate

登记号

• CAS号: 107263-95-6
• MDL号: MFCD00013458
• Beilstein号: 4222821
• PubChem SID: 24859409; 160973280
• PubChem CID: 2724576

理论计算性质

• Acid pKa: -3.4301212
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.2283616
• LogD (pH = 7.4): -1.2283617
• Log P: 1.1480371
• 摩尔折射率: 15.8602 cm^3
• 极化性: 7.460577 Å^3
• 极化表面积: 57.2 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: 180-185°C; 185-186 °C(lit.); 185-187°C

安全信息

• 保存注意事项: Irritant; Moisture Sensitive
• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C)
• 联合国危险货物编号: 3261; UN3261
• 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; II
• 危险公开号: 35
• 安全公开号: 26-36/37/39-45
• TSCA收录: false; 否
• GHS危险品标识: GHS05
• GHS警示词: Danger
• GHS危险声明: H314; H314-H318
• GHS警示性声明: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P280-P305 + P351 + P338-P310
• 个人保护装置: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 2

产品相关信息

• 纯度: 95%; 98%; 99%
• Empirical Formula (Hill Notation): C6H5F4NO3S

详细说明

Apollo Scientific Ltd - PC4202

Electrophilic fluorinating agent. Tet Lett., 27,3271,4465 (1986): alpha - fluoro ketones Chem Rev., 96, 1737 (1996): electrophilic fluorination.

Sigma Aldrich - 323659

Application
通用亲电氟化剂。4
Reactant for:
• Pd-catalyzed arylation reactions1
• Preparation of small molecule botulinum neurotoxin A endopeptidase inhibitors2
• Fluorination agent3
包装
1, 5 g in glass bottle

参考文献

• Alkyl or silyl enol ethers give ɑ-fluoro ketones: Tetrahedron Lett., 27, 3271, 4465 (1986); Org. Synth. Coll., 8, 286 (1993). For regioselective mono-ɑ-fluorination of steroids bearing several silyl enol ether groups, see: J. Am. Chem. Soc., 112, 8563 (1990).
• Reagent for electrophilic fluorination:
• For a review of electrophilic N-F fluorinating agents, see: Chem. Rev., 96, 1737 (1996).