1,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) (2Z)-but-2-enedioate

• ChemBase编号: 11828
• 分子式: C20H10F26O4
• 平均质量: 808.2494832
• 单一同位素质量: 808.01639252
• SMILES: O=C(/C=C\C(=O)OCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)OCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: O=C(/C=C\C(=O)OCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)OCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C20H10F26O4/c21-9(22,11(25,26)13(29,30)15(33,34)17(37,38)19(41,42)43)3-5-49-7(47)1-2-8(48)50-6-4-10(23,24)12(27,28)14(31,32)16(35,36)18(39,40)20(44,45)46/h1-2H,3-6H2/b2-1-
• InChIKey: KTDHXHZTHVKJGC-UPHRSURJSA-N

名称和登记号

名称

• IUPAC标准名: 1,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) (2Z)-but-2-enedioate
• IUPAC传统名: 1,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) (2Z)-but-2-enedioate
• 别名: Bis(1H,1H,2H,2H-perfluorooctyl)maleate

登记号

• CAS号: 55003-96-8
• MDL号: MFCD04038264
• PubChem SID: 160975135
• PubChem CID: 45074790

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 10.174767
• LogD (pH = 7.4): 10.174767
• Log P: 10.174767
• 摩尔折射率: 100.629 cm^3
• 极化性: 38.64869 Å^3
• 极化表面积: 52.6 Å^2
• 可自由旋转的化学键: 20
• 里宾斯基五规则: false

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 97%