1,1,1,3,3,3-hexafluoropropan-2-yl trifluoromethanesulfonate

• ChemBase编号: 8891
• 分子式: C4HF9O3S
• 平均质量: 300.0995688
• 单一同位素质量: 299.95026887
• SMILES: O=S(=O)(OC(C(F)(F)F)C(F)(F)F)C(F)(F)F
• Canonical SMILES: FC(C(C(F)(F)F)OS(=O)(=O)C(F)(F)F)(F)F
• InChI: InChI=1S/C4HF9O3S/c5-2(6,7)1(3(8,9)10)16-17(14,15)4(11,12)13/h1H
• InChIKey: NRHQWNHARTXNOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,1,1,3,3,3-hexafluoropropan-2-yl trifluoromethanesulfonate
• IUPAC传统名: 1,1,1,3,3,3-hexafluoropropan-2-yl trifluoromethanesulfonate
• 别名: Hexafluoroisopropyl trifluoromethanesulfonate; 1,1,1,3,3,3-Hexafluoroprop-2-yl trifluoromethanesulphonate; 1,1,1,3,3,3-Hexafluoroprop-2-yl triflate; 2H-Perfluoroprop-2-yl trifluoromethanesulphonate 97%

登记号

• CAS号: 156241-41-7
• MDL号: MFCD02093340
• PubChem SID: 160972198
• PubChem CID: 2775011

理论计算性质

• Acid pKa: 14.893479
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.4959574
• LogD (pH = 7.4): 3.4959574
• Log P: 3.4959574
• 摩尔折射率: 32.0346 cm^3
• 极化性: 13.465172 Å^3
• 极化表面积: 43.37 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: 77-78°C
• 闪点: none°C
• 密度: 1.67

安全信息

• 保存注意事项: TOXIC, CORROSIVE; Toxic/Corrosive
• TSCA收录: false

产品相关信息

• 纯度: 97%