5-methoxy-1-[4-(trifluoromethyl)phenyl]pentan-1-one

• ChemBase编号: 94606
• 分子式: C13H15F3O2
• 平均质量: 260.2522096
• 单一同位素质量: 260.10241438
• SMILES: O(CCCCC(=O)c1ccc(cc1)C(F)(F)F)C
• Canonical SMILES: COCCCCC(=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C13H15F3O2/c1-18-9-3-2-4-12(17)10-5-7-11(8-6-10)13(14,15)16/h5-8H,2-4,9H2,1H3
• InChIKey: VYKSRLDHXQURKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-1-[4-(trifluoromethyl)phenyl]pentan-1-one
• IUPAC传统名: 5-methoxy-1-[4-(trifluoromethyl)phenyl]pentan-1-one
• 别名: (4-Methoxybutyl)(4-trifluoromethylphenyl)methanone; EP Impurity D 5-Methoxy-1-[4-(trifluoromethyl)phenyl]-1-pentanone; Fluvoxketone; 5-Methoxy-1-[4-(trifluoromethyl)phenyl]pentan-1-one; 5-Methoxy-4'-(trifluoromethyl)valerophenone

登记号

• CAS号: 61718-80-7
• MDL号: MFCD06658173
• PubChem SID: 162081260
• PubChem CID: 527103

理论计算性质

• Acid pKa: 16.792934
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.2048628
• LogD (pH = 7.4): 3.2048628
• Log P: 3.2048628
• 摩尔折射率: 62.9433 cm^3
• 极化性: 23.232315 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: White Solid
• 熔点: 42-43°C; 50-52°C

安全信息

• 保存条件: Refrigerator
• 保存注意事项: Irritant

详细说明

Toronto Research Chemicals - F603700

Fluvoxamine intermediate.

参考文献

• Kamlet, M., et al.: J. Phys. Chem., 92, 5244 (1988)
• Terabe, S., et al.: J. Pharm. Biomed. Anal., 10, 705 (1988)
• Altria, K., et al.: J. Pharm. Biomed. Anal.,18, 807 (1988)