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

• ChemBase编号: 95542
• 分子式: C11H6ClF6N
• 平均质量: 301.6154592
• 单一同位素质量: 301.0092962
• SMILES: N#CC(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)Cl
• Canonical SMILES: ClC(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C#N
• InChI: InChI=1S/C11H6ClF6N/c12-9(5-19)3-6-1-7(10(13,14)15)4-8(2-6)11(16,17)18/h1-2,4,9H,3H2
• InChIKey: BGSSPTHCROWCMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3,5-bis(trifluoromethyl)phenyl]-2-chloropropanenitrile
• IUPAC传统名: 3-[3,5-bis(trifluoromethyl)phenyl]-2-chloropropanenitrile
• 别名: 2-chloro-3-[3,5-di(trifluoromethyl)phenyl]propanenitrile

登记号

• MDL号: MFCD00663135
• PubChem SID: 162082191
• PubChem CID: 2779958

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.3527346
• LogD (pH = 7.4): 4.3527346
• Log P: 4.3527346
• 摩尔折射率: 57.4365 cm^3
• 极化性: 20.383406 Å^3
• 极化表面积: 23.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true