4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-1-phenylundecane-1,3-dione

• ChemBase编号: 93576
• 分子式: C17H7F17O2
• 平均质量: 566.2091344
• 单一同位素质量: 566.0174592
• SMILES: O=C(C(C(C(C(F)(F)C(F)(F)C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)CC(=O)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)CC(=O)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
• InChI: InChI=1S/C17H7F17O2/c18-10(19,9(36)6-8(35)7-4-2-1-3-5-7)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)17(32,33)34/h1-5H,6H2
• InChIKey: BMPCOBJGKAQEOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-1-phenylundecane-1,3-dione
• IUPAC传统名: 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-1-phenylundecane-1,3-dione
• 别名: 1-Phenyl-2H,2H-perfluoroundecane-1,3-dione

登记号

• CAS号: 141522-69-2
• MDL号: MFCD04039184
• PubChem SID: 162080261
• PubChem CID: 2782586

理论计算性质

• Acid pKa: 1.5792358
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.678536
• LogD (pH = 7.4): 4.606466
• Log P: 7.789575
• 摩尔折射率: 80.0422 cm^3
• 极化性: 29.826374 Å^3
• 极化表面积: 34.14 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 58-60°C
• 沸点: 167-168°C/14mm

安全信息

• 保存注意事项: Irritant