4,5,5,5-tetrafluoro-2-iodo-4-(trifluoromethoxy)pentan-1-ol

• ChemBase编号: 93592
• 分子式: C6H6F7IO2
• 平均质量: 370.0039324
• 单一同位素质量: 369.93007497
• SMILES: O(C(C(F)(F)F)(F)CC(CO)I)C(F)(F)F
• Canonical SMILES: OCC(CC(C(F)(F)F)(OC(F)(F)F)F)I
• InChI: InChI=1S/C6H6F7IO2/c7-4(5(8,9)10,1-3(14)2-15)16-6(11,12)13/h3,15H,1-2H2
• InChIKey: KPABQJYHRYTITM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,5,5,5-tetrafluoro-2-iodo-4-(trifluoromethoxy)pentan-1-ol
• IUPAC传统名: 4,5,5,5-tetrafluoro-2-iodo-4-(trifluoromethoxy)pentan-1-ol
• 别名: 4,5,5,5-Tetrafluoro-4-trifluoromethoxy-2-iodopentan-1-ol

登记号

• MDL号: MFCD03424482
• PubChem SID: 162080277
• PubChem CID: 2782600

理论计算性质

• Acid pKa: 14.608108
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.0373416
• LogD (pH = 7.4): 4.0373416
• Log P: 4.0373416
• 摩尔折射率: 42.9423 cm^3
• 极化性: 18.500715 Å^3
• 极化表面积: 29.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Irritant