N-{1,1,2,2-tetrafluoro-2-[hydroxy(trifluoromethyl)amino]ethyl}-N-(trifluoromethyl)hydroxylamine

• ChemBase编号: 96896
• 分子式: C4H2F10N2O2
• 平均质量: 300.054912
• 单一同位素质量: 299.99565951
• SMILES: N(C(C(N(C(F)(F)F)O)(F)F)(F)F)(C(F)(F)F)O
• Canonical SMILES: ON(C(C(N(C(F)(F)F)O)(F)F)(F)F)C(F)(F)F
• InChI: InChI=1S/C4H2F10N2O2/c5-1(6,15(17)3(9,10)11)2(7,8)16(18)4(12,13)14/h17-18H
• InChIKey: NONRDSNPLHJJPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1,1,2,2-tetrafluoro-2-[hydroxy(trifluoromethyl)amino]ethyl}-N-(trifluoromethyl)hydroxylamine
• IUPAC传统名: N-{1,1,2,2-tetrafluoro-2-[hydroxy(trifluoromethyl)amino]ethyl}-N-(trifluoromethyl)hydroxylamine
• 别名: 2,5-Diazaperfluorohexane-2,5-dioxyl; Perfluoro-2,5-diazahexane-2,5-dioxyl 97%

登记号

• CAS号: 36525-64-1
• MDL号: MFCD02093331
• PubChem SID: 162083540
• PubChem CID: 44717422

理论计算性质

• Acid pKa: 12.0466795
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.5528655
• LogD (pH = 7.4): 3.552856
• Log P: 3.5528657
• 摩尔折射率: 25.2914 cm^3
• 极化性: 12.879638 Å^3
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 沸点: 54-55°C

安全信息

• 保存注意事项: Harmful

详细说明

Apollo Scientific Ltd - PC3559

A reactive diradical. Packaged in ampoules