4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-1-phenylnonane-1,3-dione

• ChemBase编号: 93575
• 分子式: C15H7F13O2
• 平均质量: 466.1941216
• 单一同位素质量: 466.02384632
• SMILES: O=C(CC(=O)c1ccccc1)C(C(F)(F)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: O=C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)CC(=O)c1ccccc1
• InChI: InChI=1S/C15H7F13O2/c16-10(17,9(30)6-8(29)7-4-2-1-3-5-7)11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)28/h1-5H,6H2
• InChIKey: JPSBONQIRUMUCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-1-phenylnonane-1,3-dione
• IUPAC传统名: 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-1-phenylnonane-1,3-dione
• 别名: 1-Phenyl-2H,2H-perfluorononane-1,3-dione

登记号

• CAS号: 99338-16-6
• MDL号: MFCD00156781
• PubChem SID: 162080260
• PubChem CID: 2782585

理论计算性质

• Acid pKa: 1.5792358
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.2772505
• LogD (pH = 7.4): 3.2051802
• Log P: 6.3882895
• 摩尔折射率: 70.7062 cm^3
• 极化性: 26.106646 Å^3
• 极化表面积: 34.14 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 32-35°C
• 沸点: 152-153°C/14mm

安全信息

• 保存注意事项: Irritant