4,4,5,5,6,6,6-heptafluoro-1-iodo-3,3-bis(trifluoromethyl)hex-1-ene

• ChemBase编号: 97351
• 分子式: C8H2F13I
• 平均质量: 471.9851916
• 单一同位素质量: 471.89936492
• SMILES: FC(C(F)(C(F)(F)C(C(F)(F)F)(C(F)(F)F)/C=C/I)F)(F)F
• Canonical SMILES: I/C=C/C(C(C(C(F)(F)F)(F)F)(F)F)(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C8H2F13I/c9-4(10,5(11,12)8(19,20)21)3(1-2-22,6(13,14)15)7(16,17)18/h1-2H
• InChIKey: WSFZYWPCOFAVSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,5,5,6,6,6-heptafluoro-1-iodo-3,3-bis(trifluoromethyl)hex-1-ene
• IUPAC传统名: 4,4,5,5,6,6,6-heptafluoro-1-iodo-3,3-bis(trifluoromethyl)hex-1-ene
• 别名: 1H,2H-Heptafluoro-3,3-bis(trifluoromethyl)-1-iodohex-1-ene 97%

登记号

• CAS号: 126681-21-8
• MDL号: MFCD00155809
• PubChem SID: 162083961
• PubChem CID: 5374514

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 5.5850377
• LogD (pH = 7.4): 5.5850377
• Log P: 5.5850377
• 摩尔折射率: 54.8602 cm^3
• 极化性: 20.6928 Å^3
• 极化表面积: 0.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

理化性质

• 沸点: 80°C/70mm

安全信息

• 保存注意事项: Irritant