1,1,1,2,2,5,5,5-octafluoro-4-iodopentane

• ChemBase编号: 98980
• 分子式: C5H3F8I
• 平均质量: 341.9690156
• 单一同位素质量: 341.91517386
• SMILES: IC(C(F)(F)F)CC(C(F)(F)F)(F)F
• Canonical SMILES: IC(C(F)(F)F)CC(C(F)(F)F)(F)F
• InChI: InChI=1S/C5H3F8I/c6-3(7,5(11,12)13)1-2(14)4(8,9)10/h2H,1H2
• InChIKey: VMLCHUYCGAPWOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,1,1,2,2,5,5,5-octafluoro-4-iodopentane
• IUPAC传统名: 1,1,1,2,2,5,5,5-octafluoro-4-iodopentane
• 别名: 4-Iodo-1,1,1,2,2,5,5,5-octafluoropentane; 2-Iodo-2H,3H,3H-perfluoropentane

登记号

• PubChem SID: 162105207
• PubChem CID: 45933741

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 4.201782
• LogD (pH = 7.4): 4.201782
• Log P: 4.201782
• 摩尔折射率: 39.2093 cm^3
• 极化性: 15.371807 Å^3
• 极化表面积: 0.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Irritant