4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-iodoundec-2-en-1-ol

• ChemBase编号: 95574
• 分子式: C11H4F17IO
• 平均质量: 602.0261844
• 单一同位素质量: 601.90354249
• SMILES: OC/C(=C/C(F)(C(F)(F)C(C(F)(F)C(C(C(F)(F)C(F)(F)F)(F)F)(F)F)(F)F)F)/I
• Canonical SMILES: OC/C(=C/C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)/I
• InChI: InChI=1S/C11H4F17IO/c12-4(13,1-3(29)2-30)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)11(26,27)28/h1,30H,2H2
• InChIKey: SXRMLCYYQWTVLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-iodoundec-2-en-1-ol
• IUPAC传统名: 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-iodoundec-2-en-1-ol
• 别名: 2-Iodo-1H,1H,3H-perfluoroundec-2-ene-1-ol

登记号

• MDL号: MFCD08059531
• PubChem SID: 162082223
• PubChem CID: 44717399

理论计算性质

• Acid pKa: 14.078286
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 6.429897
• LogD (pH = 7.4): 6.429897
• Log P: 6.429897
• 摩尔折射率: 69.9799 cm^3
• 极化性: 26.883389 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

安全信息

• 保存注意事项: Flammable