2-{2-[3,5-bis(trifluoromethyl)phenyl]diazen-1-yl}propanedinitrile

• ChemBase编号: 100345
• 分子式: C11H4F6N4
• 平均质量: 306.1666792
• 单一同位素质量: 306.03401547
• SMILES: N(=N\C(C#N)C#N)/c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• Canonical SMILES: N#CC(/N=N/c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C#N
• InChI: InChI=1S/C11H4F6N4/c12-10(13,14)6-1-7(11(15,16)17)3-8(2-6)20-21-9(4-18)5-19/h1-3,9H
• InChIKey: SOMJBPTVPYIDCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[3,5-bis(trifluoromethyl)phenyl]diazen-1-yl}propanedinitrile
• IUPAC传统名: 2-{2-[3,5-bis(trifluoromethyl)phenyl]diazen-1-yl}propanedinitrile
• 别名: 3,5-Bis(trifluoromethyl)phenylazomalononitrile; 2-{2-[3,5-Bis(trifluoromethyl)phenyl]hydrazono}malononitrile 95+%

登记号

• MDL号: MFCD00278324
• PubChem SID: 162086947
• PubChem CID: 2773236

理论计算性质

• Acid pKa: 3.5023668
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6919694
• LogD (pH = 7.4): 0.8589714
• Log P: 3.6311874
• 摩尔折射率: 60.5559 cm^3
• 极化性: 20.199219 Å^3
• 极化表面积: 72.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 138-140°C

安全信息

• 保存注意事项: Irritant