4,4,5,5,6,6,6-heptafluoro-2-iodohexan-1-ol

• ChemBase编号: 98172
• 分子式: C6H6F7IO
• 平均质量: 354.0045324
• 单一同位素质量: 353.93516035
• SMILES: OCC(I)CC(F)(C(F)(F)C(F)(F)F)F
• Canonical SMILES: OCC(CC(C(C(F)(F)F)(F)F)(F)F)I
• InChI: InChI=1S/C6H6F7IO/c7-4(8,1-3(14)2-15)5(9,10)6(11,12)13/h3,15H,1-2H2
• InChIKey: ITASBCIXGRCUAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,5,5,6,6,6-heptafluoro-2-iodohexan-1-ol
• IUPAC传统名: 4,4,5,5,6,6,6-heptafluoro-2-iodohexan-1-ol
• 别名: 1,1,1,2,2,3,3-Heptafluoro-6-hydroxy-5-iodohexane; 2-Iodo-3-(perfluoropropyl)propan-1-ol; 4,4,5,5,6,6,6-Heptafluoro-2-iodohexan-1-ol

登记号

• CAS号: 647-84-7
• PubChem SID: 162084630
• PubChem CID: 15019971

理论计算性质

• Acid pKa: 14.6077385
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.2664058
• LogD (pH = 7.4): 3.2664058
• Log P: 3.2664058
• 摩尔折射率: 44.8711 cm^3
• 极化性: 17.659 Å^3
• 极化表面积: 20.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 沸点: 72°C/1.5mm
• 密度: 1.9635
• 折射率: 1.4125

安全信息

• 保存注意事项: Harmful/Irritant/Light Sensitive/Keep Cold