1-cyclopropyl-2-(2-fluorophenyl)ethane-1,2-dione

• ChemBase编号: 165262
• 分子式: C11H9FO2
• 平均质量: 192.1863632
• 单一同位素质量: 192.05865775
• SMILES: c1ccc(c(c1)C(=O)C(=O)C1CC1)F
• Canonical SMILES: O=C(C(=O)c1ccccc1F)C1CC1
• InChI: InChI=1S/C11H9FO2/c12-9-4-2-1-3-8(9)11(14)10(13)7-5-6-7/h1-4,7H,5-6H2
• InChIKey: FLCZRRMMACTIMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-2-(2-fluorophenyl)ethane-1,2-dione
• IUPAC传统名: 1-cyclopropyl-2-(2-fluorophenyl)ethane-1,2-dione
• 别名: 1-Cyclopropyl-2-(2-fluorophenyl)ethan-1,2-dione; 2-Fluorophenyl Cyclopropyl Diketone; Cyclopropyl 2-Fluorophenyl Diketone

登记号

• PubChem SID: 162259395
• PubChem CID: 59407286

理论计算性质

• 极化性: 18.628338 Å^3
• 极化表面积: 34.14 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 18.480486
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.7426112
• LogD (pH = 7.4): 2.7426112
• Log P: 2.7426112
• 摩尔折射率: 49.4224 cm^3

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: Yellow Solid

安全信息

• 保存条件: -20°C Freezer, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - C988705

A related substance of the novel platelet inhibitor Prasugrel.