3-[3,5-bis(trifluoromethyl)phenyl]prop-2-enenitrile

• ChemBase编号: 796982
• 分子式: C11H5F6N
• 平均质量: 265.1545192
• 单一同位素质量: 265.03261849
• SMILES: C(=CC#N)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• Canonical SMILES: N#CC=Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C11H5F6N/c12-10(13,14)8-4-7(2-1-3-18)5-9(6-8)11(15,16)17/h1-2,4-6H
• InChIKey: XZINYAZSRZTYPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3,5-bis(trifluoromethyl)phenyl]prop-2-enenitrile
• IUPAC传统名: 3-[3,5-bis(trifluoromethyl)phenyl]prop-2-enenitrile
• 别名: 3-(3,5-Bis(trifluoroMethyl)phenyl)acrylonitrile

登记号

• CAS号: 175136-63-7

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.116399
• LogD (pH = 7.4): 4.116399
• Log P: 4.116399
• 摩尔折射率: 53.9866 cm^3
• 极化性: 18.200836 Å^3
• 极化表面积: 23.79 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%