N-[3,5-bis(trifluoromethyl)phenyl]-1-cyanomethanecarbohydrazonoyl cyanide

• ChemBase编号: 96514
• 分子式: C11H4F6N4
• 平均质量: 306.1666792
• 单一同位素质量: 306.03401547
• SMILES: N(=C(C#N)C#N)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F
• Canonical SMILES: N#CC(=NNc1cc(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/h1-3,20H
• InChIKey: RSQQTABIHVIOPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3,5-bis(trifluoromethyl)phenyl]-1-cyanomethanecarbohydrazonoyl cyanide
• IUPAC传统名: N-[3,5-bis(trifluoromethyl)phenyl]-1-cyanomethanecarbohydrazonoyl cyanide
• 别名: 2-{2-[3,5-di(trifluoromethyl)phenyl]hydrazono}malononitrile

登记号

• CAS号: 138555-70-1
• MDL号: MFCD00278324
• PubChem SID: 162083163
• PubChem CID: 2781636

理论计算性质

• Acid pKa: 10.22554
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.3452525
• LogD (pH = 7.4): 4.344624
• Log P: 4.3452606
• 摩尔折射率: 61.4283 cm^3
• 极化性: 20.352493 Å^3
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95%