4,4,5,5,6,6,6-heptafluoro-1-phenylhexane-1,3-dione

• ChemBase编号: 6587
• 分子式: C12H7F7O2
• 平均质量: 316.1716024
• 单一同位素质量: 316.033427
• SMILES: c1cccc(c1)C(=O)CC(=O)C(C(C(F)(F)F)(F)F)(F)F
• Canonical SMILES: O=C(c1ccccc1)CC(=O)C(C(C(F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C12H7F7O2/c13-10(14,11(15,16)12(17,18)19)9(21)6-8(20)7-4-2-1-3-5-7/h1-5H,6H2
• InChIKey: HNYZQPXURIQQJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,5,5,6,6,6-heptafluoro-1-phenylhexane-1,3-dione
• IUPAC传统名: 4,4,5,5,6,6,6-heptafluoro-1-phenylhexane-1,3-dione
• 别名: 4,4,5,5,6,6,6-Heptafluoro-1-phenyl-1,3-hexanedione; 1-Phenyl-2H,2H-perfluorohexane-1,3-dione

登记号

• CAS号: 53580-21-5
• MDL号: MFCD00511283
• PubChem SID: 160969894
• PubChem CID: 2782584

理论计算性质

• Acid pKa: 1.5773203
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.1750263
• LogD (pH = 7.4): 1.1032476
• Log P: 4.286361
• 摩尔折射率: 56.7022 cm^3
• 极化性: 20.65995 Å^3
• 极化表面积: 34.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 沸点: 70°C/0.1mm

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%