1,2-dichloro-4-methyl-3-nitro-5-(trifluoromethyl)benzene

• ChemBase编号: 13773
• 分子式: C8H4Cl2F3NO2
• 平均质量: 274.0240696
• 单一同位素质量: 272.95711839
• SMILES: c1(c(c(c(cc1C(F)(F)F)Cl)Cl)[N+](=O)[O-])C
• Canonical SMILES: [O-][N+](=O)c1c(C)c(cc(c1Cl)Cl)C(F)(F)F
• InChI: InChI=1S/C8H4Cl2F3NO2/c1-3-4(8(11,12)13)2-5(9)6(10)7(3)14(15)16/h2H,1H3
• InChIKey: IBRWCYHTODRXJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,2-dichloro-4-methyl-3-nitro-5-(trifluoromethyl)benzene
• IUPAC传统名: 1,2-dichloro-4-methyl-3-nitro-5-(trifluoromethyl)benzene
• 别名: 1-Methyl-2-trifluoromethyl-4,5-dichloro-6-nitrobenzene; 1,2-Dichloro-4-methyl-3-nitro-5-(trifluoromethyl)benzene; 3,4-Dichloro-2-nitro-6-(trifluoromethyl)toluene

登记号

• CAS号: 115571-66-9
• MDL号: MFCD04972788
• PubChem SID: 160977080
• PubChem CID: 3852427

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.5125895
• LogD (pH = 7.4): 4.5125895
• Log P: 4.5125895
• 摩尔折射率: 53.003 cm^3
• 极化性: 19.42509 Å^3
• 极化表面积: 43.14 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT; Toxic
• TSCA收录: false

产品相关信息

• 纯度: 98%

详细说明

Toronto Research Chemicals - D435460

A multisubstituted benzene derivative used in the preparation of biologically active compounds such as protein kinase inhibitors.