1,1,1,2-tetrafluoro-2-(heptafluoropropoxy)-4-iodopentane

• ChemBase编号: 99242
• 分子式: C8H6F11IO
• 平均质量: 454.0195452
• 单一同位素质量: 453.92877323
• SMILES: O(C(F)(C(F)(F)C(F)(F)F)F)C(C(F)(F)F)(CC(C)I)F
• Canonical SMILES: CC(CC(C(F)(F)F)(OC(C(C(F)(F)F)(F)F)(F)F)F)I
• InChI: InChI=1S/C8H6F11IO/c1-3(20)2-4(9,6(12,13)14)21-8(18,19)5(10,11)7(15,16)17/h3H,2H2,1H3
• InChIKey: BQEKWBVYUIERMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,1,1,2-tetrafluoro-2-(heptafluoropropoxy)-4-iodopentane
• IUPAC传统名: 1,1,1,2-tetrafluoro-2-(heptafluoropropoxy)-4-iodopentane
• 别名: 1,1,1,2-Tetrafluoro-2-(heptafluoropropoxy)-4-iodopentane

登记号

• MDL号: MFCD00155936
• PubChem SID: 162085528
• PubChem CID: 2776682

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 6.0773
• LogD (pH = 7.4): 6.0773
• Log P: 6.0773
• 摩尔折射率: 55.3977 cm^3
• 极化性: 21.483479 Å^3
• 极化表面积: 9.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

安全信息

• 保存注意事项: Irritant