[(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl)oxy]phosphonic acid

• ChemBase编号: 174757
• 分子式: C12H6F21O4P
• 平均质量: 644.1138682
• 单一同位素质量: 643.96683792
• SMILES: O(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)P(=O)(O)O
• Canonical SMILES: OP(=O)(OCCC(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
• InChI: InChI=1S/C12H6F21O4P/c13-3(14,1-2-37-38(34,35)36)4(15,16)5(17,18)6(19,20)7(21,22)8(23,24)9(25,26)10(27,28)11(29,30)12(31,32)33/h1-2H2,(H2,34,35,36)
• InChIKey: MCYKSXMNSXNCIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl)oxy]phosphonic acid
• IUPAC传统名: (3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl)oxyphosphonic acid
• 别名: 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-Heneicosafluoro-1-dodecanol 1-(Dihydrogen Phosphate); Mono[2-(perfluorodecyl)ethyl] Phosphate

登记号

• CAS号: 57678-05-4
• PubChem SID: 164230667
• PubChem CID: 93767

理论计算性质

• Acid pKa: 1.5824015
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.4922776
• LogD (pH = 7.4): 3.6651535
• Log P: 6.8890405
• 摩尔折射率: 71.0481 cm^3
• 极化性: 28.447845 Å^3
• 极化表面积: 66.76 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: false

详细说明

Toronto Research Chemicals - M566780

Fluoro phosphates useful as surfactants, surface treating agents, leveling agents.