5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-3-iododecan-1-ol

• ChemBase编号: 99880
• 分子式: C10H8F13IO
• 平均质量: 518.0536316
• 单一同位素质量: 517.94122974
• SMILES: OCCC(CC(F)(F)C(F)(F)C(C(F)(F)C(F)(F)C(F)(F)F)(F)F)I
• Canonical SMILES: OCCC(CC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)I
• InChI: InChI=1S/C10H8F13IO/c11-5(12,3-4(24)1-2-25)6(13,14)7(15,16)8(17,18)9(19,20)10(21,22)23/h4,25H,1-3H2
• InChIKey: JOBQGMQWGMDRPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-3-iododecan-1-ol
• IUPAC传统名: 5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-3-iododecan-1-ol
• 别名: 3-Iodo-1H,1H,2H,2H,3H,4H,4H-perfluorodecan-1-ol

登记号

• MDL号: MFCD09864676
• PubChem SID: 162086127
• PubChem CID: 13680173

理论计算性质

• Acid pKa: 15.93926
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 5.5062475
• LogD (pH = 7.4): 5.5062475
• Log P: 5.5062475
• 摩尔折射率: 63.6635 cm^3
• 极化性: 24.947353 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