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

• ChemBase编号: 95044
• 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-])Cl)C)(F)F
• Canonical SMILES: [O-][N+](=O)c1cc(c(cc1Cl)C)C(F)(F)F
• InChI: InChI=1S/C8H5ClF3NO2/c1-4-2-6(9)7(13(14)15)3-5(4)8(10,11)12/h2-3H,1H3
• InChIKey: KUHLWZXQJQGDRS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 18018-35-4
• MDL号: MFCD07779304
• PubChem SID: 162081695
• PubChem CID: 26596686

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: 17.38344 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