1-(4-bromophenyl)-2,2,2-trifluoroethyl trifluoromethanesulfonate

• ChemBase编号: 796595
• 分子式: C9H5BrF6O3S
• 平均质量: 387.0936192
• 单一同位素质量: 385.90469634
• SMILES: C(S(=O)(=O)OC(C(F)(F)F)c1ccc(cc1)Br)(F)(F)F
• Canonical SMILES: FC(C(c1ccc(cc1)Br)OS(=O)(=O)C(F)(F)F)(F)F
• InChI: InChI=1S/C9H5BrF6O3S/c10-6-3-1-5(2-4-6)7(8(11,12)13)19-20(17,18)9(14,15)16/h1-4,7H
• InChIKey: MBXWQSSLQSIJEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-bromophenyl)-2,2,2-trifluoroethyl trifluoromethanesulfonate
• IUPAC传统名: 1-(4-bromophenyl)-2,2,2-trifluoroethyl trifluoromethanesulfonate
• 别名: 1-(4-BroMophenyl)-2,2,2-trifluoroethyl trifluoroMethanesulfonate

登记号

• CAS号: 84877-48-5

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.0340867
• LogD (pH = 7.4): 5.0340867
• Log P: 5.0340867
• 摩尔折射率: 58.8199 cm^3
• 极化性: 23.417467 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: false

分子性质

产品相关信息

• 纯度: 97%