4,4,4-trifluoro-1-[3-(trifluoromethyl)phenyl]butane-1,3-dione

• ChemBase编号: 253657
• 分子式: C11H6F6O2
• 平均质量: 284.1545592
• 单一同位素质量: 284.02719875
• SMILES: C(C(=O)CC(=O)c1cc(C(F)(F)F)ccc1)(F)(F)F
• Canonical SMILES: O=C(c1cccc(c1)C(F)(F)F)CC(=O)C(F)(F)F
• InChI: InChI=1S/C11H6F6O2/c12-10(13,14)7-3-1-2-6(4-7)8(18)5-9(19)11(15,16)17/h1-4H,5H2
• InChIKey: YQKXBCGSOZNMMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,4-trifluoro-1-[3-(trifluoromethyl)phenyl]butane-1,3-dione
• IUPAC传统名: 4,4,4-trifluoro-1-[3-(trifluoromethyl)phenyl]butane-1,3-dione
• 别名: 4,4,4-trifluoro-1-[3-(trifluoromethyl)phenyl]butane-1,3-dione

登记号

• CAS号: 94856-24-3
• MDL号: MFCD07779626
• PubChem SID: 164309567
• PubChem CID: 16227957

理论计算性质

• Acid pKa: 7.5041876
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.7586472
• LogD (pH = 7.4): 3.5110948
• Log P: 3.7629244
• 摩尔折射率: 53.3399 cm^3
• 极化性: 18.900846 Å^3
• 极化表面积: 34.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.662

产品相关信息

• 纯度: 95%