4,4,4-trifluoro-1-(3-methylphenyl)butane-1,3-dione

• ChemBase编号: 274332
• 分子式: C11H9F3O2
• 平均质量: 230.1831696
• 单一同位素质量: 230.05546419
• SMILES: C(C(=O)CC(=O)c1cc(ccc1)C)(F)(F)F
• Canonical SMILES: Cc1cccc(c1)C(=O)CC(=O)C(F)(F)F
• InChI: InChI=1S/C11H9F3O2/c1-7-3-2-4-8(5-7)9(15)6-10(16)11(12,13)14/h2-5H,6H2,1H3
• InChIKey: VOFWLZQTWRLBTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,4-trifluoro-1-(3-methylphenyl)butane-1,3-dione
• IUPAC传统名: 4,4,4-trifluoro-1-(3-methylphenyl)butane-1,3-dione
• 别名: 4,4,4-trifluoro-1-(3-methylphenyl)butane-1,3-dione

登记号

• MDL号: MFCD11849497
• PubChem SID: 164330242
• PubChem CID: 18624099

理论计算性质

• Acid pKa: 7.809006
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.396372
• LogD (pH = 7.4): 3.255613
• Log P: 3.3984973
• 摩尔折射率: 52.4074 cm^3
• 极化性: 18.977787 Å^3
• 极化表面积: 34.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.146

产品相关信息

• 纯度: 95%