1,1,1-trifluoro-N-(pyridin-2-yl)-N-trifluoromethanesulfonylmethanesulfonamide

• ChemBase编号: 97149
• 分子式: C7H4F6N2O4S2
• 平均质量: 358.2380792
• 单一同位素质量: 357.95166794
• SMILES: n1c(cccc1)N(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
• Canonical SMILES: O=S(=O)(C(F)(F)F)N(S(=O)(=O)C(F)(F)F)c1ccccn1
• InChI: InChI=1S/C7H4F6N2O4S2/c8-6(9,10)20(16,17)15(5-3-1-2-4-14-5)21(18,19)7(11,12)13/h1-4H
• InChIKey: DXLQEJHUQKKSRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,1,1-trifluoro-N-(pyridin-2-yl)-N-trifluoromethanesulfonylmethanesulfonamide
• IUPAC传统名: 1,1,1-trifluoro-N-(pyridin-2-yl)-N-trifluoromethanesulfonylmethanesulfonamide
• 别名: 2-[N,N-双(三氟甲基磺酰)氨基]吡啶; N,N-双(三氟甲基磺酰基)-2-吡啶胺; 2-[N,正双(三氟甲烷磺酰)氨基]吡啶; 2-[N,N-双(三氟甲烷烷磺酰)氨基]吡啶; 2-[N,N-Bis(trifluoromethylsulfonyl)amino]pyridine; N,N-Bis(trifluoromethylsulfonyl)-2-pyridylamine; N-(2-Pyridyl)bis(trifluoromethanesulfonimide); N-(Pyridin-2-yl)triflimide; 2-{Bis[(trifluoromethyl)sulphonyl]amino}pyridine; 2-[N,N-Bis(trifluoromethanesulfonyl)amino]pyridine; N-(2-Pyridyl)triflimide; 2-[N,N-Bis(trifluoromethylsulfonyl)amino]pyridine

登记号

• CAS号: 145100-50-1
• MDL号: MFCD00191834
• Beilstein号: 5832565
• PubChem SID: 24865207; 162083762
• PubChem CID: 534172

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.4236386
• LogD (pH = 7.4): 3.4236386
• Log P: 3.4236386
• 摩尔折射率: 54.9655 cm^3
• 极化性: 22.459612 Å^3
• 极化表面积: 84.41 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 37-41°C; 40-42 °C(lit.); 40-42°C
• 沸点: 80-90 °C/0.25 mmHg(lit.); 97°C/2mm; 97°C/2mm
• 闪点: >110°C(230°F); 110 °C; 110°C; 230 °F

安全信息

• 保存注意事项: Irritant/Moisture Sensitive/Keep Cold/Store under Argon; Moisture Sensitive
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26-36; 26-37
• TSCA收录: 否
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves
• 保存温度: 2-8°C

产品相关信息

• 纯度: 96%; 98%
• Empirical Formula (Hill Notation): C7H4F6N2O4S2

详细说明

Apollo Scientific Ltd - PC4064

Triflating reagent

Sigma Aldrich - 403636

包装
5 g in glass bottle

参考文献

• Reactive triflating agent for conversion of lithium enolates of ketones to vinyl triflates: Tetrahedron Lett., 33, 6299 (1992). Compare 2-[N,N-Bis(trifluoromethylsulfonyl)amino]-5-chloropyridine, L16929.