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

• ChemBase编号: 162386
• 分子式: C24H9F42O4P
• 平均质量: 1190.2325554
• 单一同位素质量: 1189.95678064
• 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)(OCCC(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)O
• Canonical SMILES: FC(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)(CCOP(=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)F
• InChI: InChI=1S/C24H9F42O4P/c25-5(26,7(29,30)9(33,34)11(37,38)13(41,42)15(45,46)17(49,50)19(53,54)21(57,58)23(61,62)63)1-3-69-71(67,68)70-4-2-6(27,28)8(31,32)10(35,36)12(39,40)14(43,44)16(47,48)18(51,52)20(55,56)22(59,60)24(64,65)66/h1-4H2,(H,67,68)
• InChIKey: FHENBBPEACDTCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: bis[(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl)oxy]phosphinic acid
• IUPAC传统名: bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl)oxyphosphinic 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 1,1'-(Hydrogen Phosphate); Bis[2-(perfluorodecyl)ethyl] Phosphate

登记号

• CAS号: 1895-26-7
• PubChem SID: 162256521
• PubChem CID: 3022255

理论计算性质

• Acid pKa: 1.9369533
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 12.449044
• LogD (pH = 7.4): 12.42214
• Log P: 14.798185
• 摩尔折射率: 127.4443 cm^3
• 极化性: 51.06985 Å^3
• 极化表面积: 55.76 Å^2
• 可自由旋转的化学键: 26
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: White Solid
• 熔点: 123-125°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - B516280

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