[2-(methylsulfanyl)-5-(trifluoromethyl)phenyl]hydrazine

• ChemBase编号: 96760
• 分子式: C8H9F3N2S
• 平均质量: 222.2306696
• 单一同位素质量: 222.04385396
• SMILES: N(c1c(ccc(c1)C(F)(F)F)SC)N
• Canonical SMILES: NNc1cc(ccc1SC)C(F)(F)F
• InChI: InChI=1S/C8H9F3N2S/c1-14-7-3-2-5(8(9,10)11)4-6(7)13-12/h2-4,13H,12H2,1H3
• InChIKey: XNOOSCDTSGLEEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(methylsulfanyl)-5-(trifluoromethyl)phenyl]hydrazine
• IUPAC传统名: [2-(methylsulfanyl)-5-(trifluoromethyl)phenyl]hydrazine
• 别名: 1-[2-(methylthio)-5-(trifluoromethyl)phenyl]hydrazine

登记号

• MDL号: MFCD00053002
• PubChem SID: 162083409
• PubChem CID: 2782047

理论计算性质

• Acid pKa: 18.673048
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.7387898
• LogD (pH = 7.4): 2.869013
• Log P: 2.870954
• 摩尔折射率: 54.4973 cm^3
• 极化性: 18.91179 Å^3
• 极化表面积: 38.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true