1-fluoro-2-[(trifluoromethyl)sulfanyl]benzene

• ChemBase编号: 169267
• 分子式: C7H4F4S
• 平均质量: 196.1652728
• 单一同位素质量: 195.99698401
• SMILES: c1ccc(c(c1)SC(F)(F)F)F
• Canonical SMILES: Fc1ccccc1SC(F)(F)F
• InChI: InChI=1S/C7H4F4S/c8-5-3-1-2-4-6(5)12-7(9,10)11/h1-4H
• InChIKey: TVPLRFBCAFOFTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-fluoro-2-[(trifluoromethyl)sulfanyl]benzene
• IUPAC传统名: 1-fluoro-2-[(trifluoromethyl)sulfanyl]benzene
• 别名: o-Fluorophenyl Trifluoromethyl Sulfide; 1-Fluoro-2-(trifluoromethyl)thio-benzeneDISCONTINUED. UNSTABLE; 1-fluoro-2-[(trifluoromethyl)sulfanyl]benzene

登记号

• CAS号: 1978-16-1
• MDL号: MFCD16293846
• PubChem SID: 162263399
• PubChem CID: 47002880

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 4.084674
• LogD (pH = 7.4): 4.084674
• Log P: 4.084674
• 摩尔折射率: 39.2599 cm^3
• 极化性: 14.432358 Å^3
• 极化表面积: 0.0 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; DMSO; Ether
• 外观: Red Oil
• 疏水性(logP): 4.009

产品相关信息

• 纯度: 95%

详细说明

Toronto Research Chemicals - F595995

An intermediate in the production of anticancer drugs and cell death regulators.

参考文献

• Park, C., et al.: J. Med. Chem., 51, 6902 (2008)