4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-2-iodo-10-(trifluoromethyl)undecan-1-ol

• ChemBase编号: 98793
• 分子式: C12H6F19IO
• 平均质量: 654.0495708
• 单一同位素质量: 653.91599899
• SMILES: FC(C(F)(C(C(C(C(CC(CO)I)(F)F)(F)F)(F)F)(F)F)F)(F)C(C(F)(F)F)(F)C(F)(F)F
• Canonical SMILES: OCC(CC(C(C(C(C(C(C(C(F)(F)F)(C(F)(F)F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)I
• InChI: InChI=1S/C12H6F19IO/c13-4(14,1-3(32)2-33)6(16,17)8(20,21)10(24,25)9(22,23)7(18,19)5(15,11(26,27)28)12(29,30)31/h3,33H,1-2H2
• InChIKey: MFHOUSVHHLOPGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-2-iodo-10-(trifluoromethyl)undecan-1-ol
• IUPAC传统名: 4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-2-iodo-10-(trifluoromethyl)undecan-1-ol
• 别名: 3-(Perfluoro-7-methyloctyl)-2-iodopropanol

登记号

• CAS号: 65726-35-4
• MDL号: MFCD00236078
• PubChem SID: 162085158
• PubChem CID: 2776237

理论计算性质

• Acid pKa: 14.607741
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 7.2085986
• LogD (pH = 7.4): 7.2085986
• Log P: 7.2085986
• 摩尔折射率: 73.1532 cm^3
• 极化性: 29.024742 Å^3
• 极化表面积: 20.23 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

分子性质

安全信息

• 保存注意事项: Irritant