(4-ethenylphenyl)methyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate

• ChemBase编号: 93120
• 分子式: C17H9F15O2
• 平均质量: 530.228208
• 单一同位素质量: 530.03630283
• SMILES: O(C(=O)C(C(C(F)(F)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)Cc1ccc(cc1)C=C
• Canonical SMILES: C=Cc1ccc(cc1)COC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C17H9F15O2/c1-2-8-3-5-9(6-4-8)7-34-10(33)11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)16(28,29)17(30,31)32/h2-6H,1,7H2
• InChIKey: YWVKVBIQFSFMMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-ethenylphenyl)methyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate
• IUPAC传统名: (4-ethenylphenyl)methyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate
• 别名: 4-Vinylbenzyl perfluorooctanoate

登记号

• MDL号: MFCD01320696
• PubChem SID: 162079805
• PubChem CID: 2778077

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 7.719908
• LogD (pH = 7.4): 7.719908
• Log P: 7.719908
• 摩尔折射率: 80.7299 cm^3
• 极化性: 29.982813 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

分子性质

安全信息

• 保存注意事项: Irritant