2,2,2-trifluoroethyl trifluoromethanesulfonate

• ChemBase编号: 8226
• 分子式: C3H2F6O3S
• 平均质量: 232.1015992
• 单一同位素质量: 231.96288424
• SMILES: C(S(=O)(=O)OCC(F)(F)F)(F)(F)F
• Canonical SMILES: FC(COS(=O)(=O)C(F)(F)F)(F)F
• InChI: InChI=1S/C3H2F6O3S/c4-2(5,6)1-12-13(10,11)3(7,8)9/h1H2
• InChIKey: RTMMSCJWQYWMNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2,2-trifluoroethyl trifluoromethanesulfonate
• IUPAC传统名: 2,2,2-trifluoroethyl trifluoromethanesulfonate
• 别名: 2,2,2-Trifluoroethyltrifluoromethanesulfonate; 2,2,2-Trifluoroethyl trifluoromethanesulfonate; 2,2,2-Trifluoroethyl triflate; 2,2,2-Trifluoroethyl trifluoromethanesulphonate 97%; Trifluoromethanesulfonic Acid 2,2,2-Trifluoroethyl Ester; 2,2,2-Trifluoroethanol Trifluoromethanesulfonate; 2,2,2-Trifluoroethyl trifluoromethanesulfonate; 2,2,2-Trifluoroethyl trifluoromethylsulfonate; 2,2,2-Trifluoroethyl Triflate

登记号

• CAS号: 6226-25-1
• MDL号: MFCD00671579
• PubChem SID: 160971533
• PubChem CID: 80366

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.4810941
• LogD (pH = 7.4): 2.4810941
• Log P: 2.4810941
• 摩尔折射率: 26.9143 cm^3
• 极化性: 11.415934 Å^3
• 极化表面积: 43.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 沸点: 89-91°C/740mm; 89-92°C/740mm
• 闪点: none°C
• 密度: 1.610
• 折射率: 1.3037; 1.3053
• 疏水性(logP): 2.919

安全信息

• 保存注意事项: TOXIC, CORROSIVE; Toxic/Corrosive/Air Sensitive/Moisture Sensitive/Store under Argon
• TSCA收录: false

产品相关信息

• 纯度: 95%; 97%

详细说明

Apollo Scientific Ltd - PC3903

Powerful trifluoroethylating agent; Useful for synthesis offluorinated amino acids, ask for references.

Toronto Research Chemicals - T790300

A fluorine-containing alkyl alkanesulfonate with cyctotoxity towards cultured leukemia L1210 cells.

参考文献

• Ohta, Y. et al.: Chem. Pharmac. Bull., 36, 2410 (1988)