1,4-bis(2,2,3,3,4,4,4-heptafluorobutyl) (2E)-but-2-enedioate

• ChemBase编号: 11824
• 分子式: C12H6F14O4
• 平均质量: 480.1512848
• 单一同位素质量: 480.00425375
• SMILES: O=C(/C=C/C(=O)OCC(C(C(F)(F)F)(F)F)(F)F)OCC(C(C(F)(F)F)(F)F)(F)F
• Canonical SMILES: O=C(/C=C/C(=O)OCC(C(C(F)(F)F)(F)F)(F)F)OCC(C(C(F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C12H6F14O4/c13-7(14,9(17,18)11(21,22)23)3-29-5(27)1-2-6(28)30-4-8(15,16)10(19,20)12(24,25)26/h1-2H,3-4H2/b2-1+
• InChIKey: WVGOKTYQAQEHBO-OWOJBTEDSA-N

名称和登记号

名称

• IUPAC标准名: 1,4-bis(2,2,3,3,4,4,4-heptafluorobutyl) (2E)-but-2-enedioate; 1,4-bis(2,2,3,3,4,4,4-heptafluorobutyl) but-2-enedioate
• IUPAC传统名: 1,4-bis(2,2,3,3,4,4,4-heptafluorobutyl) (2E)-but-2-enedioate; 1,4-bis(2,2,3,3,4,4,4-heptafluorobutyl) but-2-enedioate
• 别名: Bis(1H,1H-perfluorobutyl)fumarate; Bis(1H,1H-heptafluorobutyl) fumarate

登记号

• CAS号: 24120-17-0
• MDL号: MFCD00337741
• PubChem SID: 160975131
• PubChem CID: 5708947

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.4303036
• LogD (pH = 7.4): 5.4303036
• Log P: 5.4303036
• 摩尔折射率: 63.7174 cm^3
• 极化性: 24.035934 Å^3
• 极化表面积: 52.6 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 40-42°C

安全信息

• 保存注意事项: IRRITANT; Irritant
• TSCA收录: false

产品相关信息

• 纯度: 97%