4,4,5,5,6,6,7,7,7-nonafluoro-1-phenylheptane-1,3-dione

• ChemBase编号: 93574
• 分子式: C13H7F9O2
• 平均质量: 366.1791088
• 单一同位素质量: 366.03023344
• SMILES: O=C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)CC(=O)c1ccccc1
• Canonical SMILES: O=C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)CC(=O)c1ccccc1
• InChI: InChI=1S/C13H7F9O2/c14-10(15,11(16,17)12(18,19)13(20,21)22)9(24)6-8(23)7-4-2-1-3-5-7/h1-5H,6H2
• InChIKey: MYWBHGPUNSBHHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,5,5,6,6,7,7,7-nonafluoro-1-phenylheptane-1,3-dione
• IUPAC传统名: 4,4,5,5,6,6,7,7,7-nonafluoro-1-phenylheptane-1,3-dione
• 别名: 1-Phenyl-2H,2H-perfluoroheptane-1,3-dione

登记号

• CAS号: 168920-97-6
• MDL号: MFCD04039183
• PubChem SID: 162080259
• PubChem CID: 2782583

理论计算性质

• Acid pKa: 1.5791477
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.8759514
• LogD (pH = 7.4): 1.8038945
• Log P: 4.9870043
• 摩尔折射率: 61.3702 cm^3
• 极化性: 22.448448 Å^3
• 极化表面积: 34.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Irritant