1-chloro-5-(2,4-dichlorophenoxy)-4-nitro-2-(trifluoromethyl)benzene

• ChemBase编号: 95560
• 分子式: C13H5Cl3F3NO3
• 平均质量: 386.5379096
• 单一同位素质量: 384.92871073
• SMILES: [N+](=O)(c1cc(c(cc1Oc1ccc(cc1Cl)Cl)Cl)C(F)(F)F)[O-]
• Canonical SMILES: Clc1ccc(c(c1)Cl)Oc1cc(Cl)c(cc1[N+](=O)[O-])C(F)(F)F
• InChI: InChI=1S/C13H5Cl3F3NO3/c14-6-1-2-11(9(16)3-6)23-12-5-8(15)7(13(17,18)19)4-10(12)20(21)22/h1-5H
• InChIKey: DDZGMDCHVNUYMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-chloro-5-(2,4-dichlorophenoxy)-4-nitro-2-(trifluoromethyl)benzene
• IUPAC传统名: 1-chloro-5-(2,4-dichlorophenoxy)-4-nitro-2-(trifluoromethyl)benzene
• 别名: 1-chloro-5-(2,4-dichlorophenoxy)-4-nitro-2-(trifluoromethyl)benzene

登记号

• MDL号: MFCD00103386
• PubChem SID: 162082209
• PubChem CID: 2779988

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 6.1035
• LogD (pH = 7.4): 6.1035
• Log P: 6.1035
• 摩尔折射率: 80.0116 cm^3
• 极化性: 29.740923 Å^3
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false