4,4,5,5,6,6,7,7-octafluoro-2,9-diiododecane-1,10-diol

• ChemBase编号: 94106
• 分子式: C10H12F8I2O2
• 平均质量: 569.9972456
• 单一同位素质量: 569.87990138
• SMILES: OCC(CC(C(C(C(CC(CO)I)(F)F)(F)F)(F)F)(F)F)I
• Canonical SMILES: OCC(CC(C(C(C(CC(CO)I)(F)F)(F)F)(F)F)(F)F)I
• InChI: InChI=1S/C10H12F8I2O2/c11-7(12,1-5(19)3-21)9(15,16)10(17,18)8(13,14)2-6(20)4-22/h5-6,21-22H,1-4H2
• InChIKey: JHUJXXVGHQVEAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,5,5,6,6,7,7-octafluoro-2,9-diiododecane-1,10-diol
• IUPAC传统名: 4,4,5,5,6,6,7,7-octafluoro-2,9-diiododecane-1,10-diol
• 别名: 2,9-Diiodo-4,4,5,5,6,6,7,7-octafluorodecane-1,10-diol

登记号

• MDL号: MFCD03094103
• PubChem SID: 162080761
• PubChem CID: 2778150

理论计算性质

• Acid pKa: 14.306711
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.4510946
• LogD (pH = 7.4): 4.451094
• Log P: 4.4510946
• 摩尔折射率: 76.873 cm^3
• 极化性: 30.789686 Å^3
• 极化表面积: 40.46 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: Irritant