2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzene-1-thiol

• ChemBase编号: 9249
• 分子式: C7HF7S
• 平均质量: 250.1366624
• 单一同位素质量: 249.96871857
• SMILES: c1(c(c(c(c(c1F)F)S)F)F)C(F)(F)F
• Canonical SMILES: Fc1c(S)c(F)c(c(c1F)C(F)(F)F)F
• InChI: InChI=1S/C7HF7S/c8-2-1(7(12,13)14)3(9)5(11)6(15)4(2)10/h15H
• InChIKey: BXMOMKVOHOSVJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzene-1-thiol
• IUPAC传统名: 2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzenethiol
• 别名: 4-(Trifluoromethyl)-2,3,5,6-tetrafluorothiophenol; Tetrafluoro-4-(trifluoromethyl)thiophenol; 4-(Trifluoromethyl)tetrafluorothiophenol 97%

登记号

• CAS号: 651-84-3
• MDL号: MFCD00191594
• PubChem SID: 160972556
• PubChem CID: 619538

理论计算性质

• Acid pKa: 3.5133564
• 质子受体: 0
• 质子供体: 1
• LogD (pH = 5.5): 2.1899805
• LogD (pH = 7.4): 2.0903146
• Log P: 3.5151093
• 摩尔折射率: 40.9071 cm^3
• 极化性: 14.3696165 Å^3
• 极化表面积: 0.0 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

• 密度: 1.66

安全信息

• 保存注意事项: IRRITANT; Irritant
• TSCA收录: false

产品相关信息

• 纯度: 97%