2,2,3,3,4,4,5,5-octafluoro-5-(1,1,2,2-tetrafluoro-2-iodoethoxy)pentanoic acid

• ChemBase编号: 98981
• 分子式: C7HF12IO3
• 平均质量: 487.9663484
• 单一同位素质量: 487.87788053
• SMILES: IC(C(OC(C(C(C(F)(F)C(=O)O)(F)F)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: OC(=O)C(C(C(C(OC(C(I)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C7HF12IO3/c8-2(9,1(21)22)3(10,11)4(12,13)6(16,17)23-7(18,19)5(14,15)20/h(H,21,22)
• InChIKey: CDMHOXRIGWSKAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2,3,3,4,4,5,5-octafluoro-5-(1,1,2,2-tetrafluoro-2-iodoethoxy)pentanoic acid
• IUPAC传统名: 2,2,3,3,4,4,5,5-octafluoro-5-(1,1,2,2-tetrafluoro-2-iodoethoxy)pentanoic acid
• 别名: 5-(2-Iodo-1,1,2,2-tetrafluoroethoxy)-2,2,3,3,4,4,5,5-octafluoropentanoic acid; 8-Iodoperfluoro-6-oxaoctanoic acid

登记号

• PubChem SID: 162105298
• PubChem CID: 45075735

理论计算性质

• Acid pKa: -1.5923162
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6132661
• LogD (pH = 7.4): 1.6130999
• Log P: 5.2941
• 摩尔折射率: 52.8063 cm^3
• 极化性: 21.031229 Å^3
• 极化表面积: 46.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

理化性质

• 沸点: 97°C/4mm
• 闪点: none°C

安全信息

• 保存注意事项: Corrosive