2-{[3,5-bis(trifluoromethyl)phenyl]methylidene}propanedinitrile

• ChemBase编号: 95007
• 分子式: C12H4F6N2
• 平均质量: 290.1639792
• 单一同位素质量: 290.02786746
• SMILES: FC(c1cc(cc(c1)C(F)(F)F)C=C(C#N)C#N)(F)F
• Canonical SMILES: N#CC(=Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C#N
• InChI: InChI=1S/C12H4F6N2/c13-11(14,15)9-2-7(1-8(5-19)6-20)3-10(4-9)12(16,17)18/h1-4H
• InChIKey: AEDPFRYJYDRZDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3,5-bis(trifluoromethyl)phenyl]methylidene}propanedinitrile
• IUPAC传统名: 2-{[3,5-bis(trifluoromethyl)phenyl]methylidene}propanedinitrile
• 别名: 3,5-Bis(trifluoromethyl)benzylidenemalononitrile; 3,5-Bis(trifluoromethyl)benzalmalononitrile 97%

登记号

• MDL号: MFCD03094178
• PubChem SID: 162081658
• PubChem CID: 2737808

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.9282575
• LogD (pH = 7.4): 3.9282575
• Log P: 3.9282575
• 摩尔折射率: 59.0402 cm^3
• 极化性: 19.94609 Å^3
• 极化表面积: 47.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Irritant