4,4,5,5,6,6,7,7,7-nonafluoro-2-iodoheptan-1-ol

• ChemBase编号: 98639
• 分子式: C7H6F9IO
• 平均质量: 404.0120388
• 单一同位素质量: 403.93196679
• SMILES: OCC(CC(C(C(F)(C(F)(F)F)F)(F)F)(F)F)I
• Canonical SMILES: OCC(CC(C(C(C(F)(F)F)(F)F)(F)F)(F)F)I
• InChI: InChI=1S/C7H6F9IO/c8-4(9,1-3(17)2-18)5(10,11)6(12,13)7(14,15)16/h3,18H,1-2H2
• InChIKey: HWYUEAAHUZJSMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,5,5,6,6,7,7,7-nonafluoro-2-iodoheptan-1-ol
• IUPAC传统名: 4,4,5,5,6,6,7,7,7-nonafluoro-2-iodoheptan-1-ol
• 别名: 2-Iodo-1H,1H,2H,3H,3H-nonafluoroheptan-1-ol; 3-Nonafluorobutyl-2-iodopropanol 97%

登记号

• CAS号: 80233-96-1
• MDL号: MFCD00236068
• PubChem SID: 162085027
• PubChem CID: 157608

理论计算性质

• Acid pKa: 14.607741
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.9670486
• LogD (pH = 7.4): 3.9670486
• Log P: 3.9670486
• 摩尔折射率: 49.5391 cm^3
• 极化性: 19.537607 Å^3
• 极化表面积: 20.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 密度: 1.972
• 折射率: 1.403

安全信息

• 保存注意事项: Irritant