2-(trifluoromethyl)-9H-thioxanthen-9-one

• ChemBase编号: 13714
• 分子式: C14H7F3OS
• 平均质量: 280.2649896
• 单一同位素质量: 280.0169705
• SMILES: c1(=O)c2cc(ccc2sc2ccccc12)C(F)(F)F
• Canonical SMILES: O=c1c2cc(ccc2sc2c1cccc2)C(F)(F)F
• InChI: InChI=1S/C14H7F3OS/c15-14(16,17)8-5-6-12-10(7-8)13(18)9-3-1-2-4-11(9)19-12/h1-7H
• InChIKey: NEWRXGDGZGIHIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(trifluoromethyl)-9H-thioxanthen-9-one
• IUPAC传统名: 2-(trifluoromethyl)thioxanthen-9-one
• 别名: 2-三氟甲基噻吨酮; 2-(Trifluoromethyl)thioxanthen-9-one; 2-(Trifluoromethyl)thioxanthen-9-one; 2-(Trifluoromethyl)thioxanthen-9-one 98%; 2-(Trifluoromethyl)-9H-thioxanthen-9-one; 2-(Trifluoromethyl)thioxanthen-9-one; 2-Trifluoromethylthioxanthone

登记号

• CAS号: 1693-28-3
• EC号: 216-893-7
• MDL号: MFCD00079785
• PubChem SID: 160977021; 24874678
• PubChem CID: 74324

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.525951
• LogD (pH = 7.4): 4.525951
• Log P: 4.525951
• 摩尔折射率: 69.2333 cm^3
• 极化性: 25.316254 Å^3
• 极化表面积: 17.07 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Methanol (Sparingly)
• 外观: Pale Beige Solid
• 熔点: 143-145°C; 143-145°C; 147-151 °C(lit.); 147-151°C

安全信息

• 保存条件: Refrigerator
• 保存注意事项: IRRITANT; Irritant
• 德国WGK号: 3
• TSCA收录: false
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: 97%
• 线性分子式: C13H7SOCF3

详细说明

Toronto Research Chemicals - T791870

2-Trifluoromethylthioxanthone is a decomposition product of the dopamine receptor antagonist and antipsychotic agent Flupentixol (F598050).

参考文献

• Uda, Y. et al.: Tak. Kenkyush., 29, 701 (1970)
• Enever, R.P. et al.: J. Pharmac. Sci., 68, 169 (1970)