2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanoyl iodide

• ChemBase编号: 95412
• 分子式: C7HF12IO
• 平均质量: 455.9675484
• 单一同位素质量: 455.88805129
• SMILES: O=C(C(C(C(C(F)(F)C(F)(F)C(F)F)(F)F)(F)F)(F)F)I
• Canonical SMILES: FC(C(C(C(C(C(C(=O)I)(F)F)(F)F)(F)F)(F)F)(F)F)F
• InChI: InChI=1S/C7HF12IO/c8-1(9)3(10,11)5(14,15)7(18,19)6(16,17)4(12,13)2(20)21/h1H
• InChIKey: QDBXDEBHXUNRMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanoyl iodide
• IUPAC传统名: 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanoyl iodide
• 别名: 7H-Perfluoroheptanoyl iodide 97%

登记号

• MDL号: MFCD00155775
• PubChem SID: 162082061
• PubChem CID: 2776135

理论计算性质

• Acid pKa: 19.786774
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.5940757
• LogD (pH = 7.4): 4.5940757
• Log P: 4.5940757
• 摩尔折射率: 47.1672 cm^3
• 极化性: 19.532572 Å^3
• 极化表面积: 17.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Irritant