1-chloro-5-methyl-4-nitro-2-(trifluoromethyl)benzene

• ChemBase编号: 95043
• 分子式: C8H5ClF3NO2
• 平均质量: 239.5790096
• 单一同位素质量: 238.99609075
• SMILES: FC(c1c(cc(c(c1)[N+](=O)[O-])C)Cl)(F)F
• Canonical SMILES: [O-][N+](=O)c1cc(c(cc1C)Cl)C(F)(F)F
• InChI: InChI=1S/C8H5ClF3NO2/c1-4-2-6(9)5(8(10,11)12)3-7(4)13(14)15/h2-3H,1H3
• InChIKey: LIPQGRMXUIBTTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-chloro-5-methyl-4-nitro-2-(trifluoromethyl)benzene
• IUPAC传统名: 1-chloro-5-methyl-4-nitro-2-(trifluoromethyl)benzene
• 别名: 1-chloro-5-methyl-4-nitro-2-(trifluoromethyl)benzene; 2-Chloro-4-methyl-5-nitrobenzotrifluoride 98%

登记号

• MDL号: MFCD04972734
• PubChem SID: 162081694
• PubChem CID: 21017975

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.9085445
• LogD (pH = 7.4): 3.9085445
• Log P: 3.9085445
• 摩尔折射率: 49.2024 cm^3
• 极化性: 17.37148 Å^3
• 极化表面积: 45.82 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true