2-chloro-3-[2,6-dichloro-4-(trifluoromethyl)phenyl]propanenitrile

• ChemBase编号: 96495
• 分子式: C10H5Cl3F3N
• 平均质量: 302.5076096
• 单一同位素质量: 300.94396687
• SMILES: N#CC(Cc1c(cc(cc1Cl)C(F)(F)F)Cl)Cl
• Canonical SMILES: N#CC(Cc1c(Cl)cc(cc1Cl)C(F)(F)F)Cl
• InChI: InChI=1S/C10H5Cl3F3N/c11-6(4-17)3-7-8(12)1-5(2-9(7)13)10(14,15)16/h1-2,6H,3H2
• InChIKey: SNWKIBZOADQKKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-3-[2,6-dichloro-4-(trifluoromethyl)phenyl]propanenitrile
• IUPAC传统名: 2-chloro-3-[2,6-dichloro-4-(trifluoromethyl)phenyl]propanenitrile
• 别名: 2-chloro-3-[2,6-dichloro-4-(trifluoromethyl)phenyl]propanenitrile

登记号

• MDL号: MFCD01764754
• PubChem SID: 162083144
• PubChem CID: 2781606

理论计算性质

• 极化性: 22.765062 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
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.6829753
• LogD (pH = 7.4): 4.6829753
• Log P: 4.6829753
• 摩尔折射率: 61.0724 cm^3