4,4,5,5,6,6,7,7,8,9,9,9-dodecafluoro-2-iodo-8-(trifluoromethyl)nonan-1-ol

• ChemBase编号: 98789
• 分子式: C10H6F15IO
• 平均质量: 554.034558
• 单一同位素质量: 553.92238611
• SMILES: FC(C(C(C(CC(CO)I)(F)F)(F)F)(F)F)(F)C(F)(C(F)(F)F)C(F)(F)F
• Canonical SMILES: OCC(CC(C(C(C(C(C(F)(F)F)(C(F)(F)F)F)(F)F)(F)F)(F)F)(F)F)I
• InChI: InChI=1S/C10H6F15IO/c11-4(12,1-3(26)2-27)6(14,15)8(18,19)7(16,17)5(13,9(20,21)22)10(23,24)25/h3,27H,1-2H2
• InChIKey: MGICORPGWNJZPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,5,5,6,6,7,7,8,9,9,9-dodecafluoro-2-iodo-8-(trifluoromethyl)nonan-1-ol
• IUPAC传统名: 4,4,5,5,6,6,7,7,8,9,9,9-dodecafluoro-2-iodo-8-(trifluoromethyl)nonan-1-ol
• 别名: 1H,1H,2H,3H,3H-2-Iodoperfluoro(8-methylnonan-1-ol); 3-(Perfluoro-5-methylhexyl)-2-iodopropanol 97%

登记号

• CAS号: 16083-62-8
• MDL号: MFCD00236076
• PubChem SID: 162085154
• PubChem CID: 2776229

理论计算性质

• Acid pKa: 14.607741
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 5.807313
• LogD (pH = 7.4): 5.807313
• Log P: 5.807313
• 摩尔折射率: 63.8172 cm^3
• 极化性: 25.219131 Å^3
• 极化表面积: 20.23 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

理化性质

• 沸点: 88-90°C/1.5mm
• 密度: 2.009
• 折射率: 1.387

安全信息

• 保存注意事项: Irritant