1-chloro-5-(3,5-dimethylphenoxy)-4-nitro-2-(trifluoromethyl)benzene

• ChemBase编号: 95565
• 分子式: C15H11ClF3NO3
• 平均质量: 345.7009496
• 单一同位素质量: 345.03795556
• SMILES: [N+](=O)(c1c(cc(c(c1)C(F)(F)F)Cl)Oc1cc(cc(c1)C)C)[O-]
• Canonical SMILES: Cc1cc(cc(c1)C)Oc1cc(Cl)c(cc1[N+](=O)[O-])C(F)(F)F
• InChI: InChI=1S/C15H11ClF3NO3/c1-8-3-9(2)5-10(4-8)23-14-7-12(16)11(15(17,18)19)6-13(14)20(21)22/h3-7H,1-2H3
• InChIKey: MGYPCPQAEMAIGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-chloro-5-(3,5-dimethylphenoxy)-4-nitro-2-(trifluoromethyl)benzene
• IUPAC传统名: 1-chloro-5-(3,5-dimethylphenoxy)-4-nitro-2-(trifluoromethyl)benzene
• 别名: 1-chloro-5-(3,5-dimethylphenoxy)-4-nitro-2-(trifluoromethyl)benzene

登记号

• MDL号: MFCD00119583
• PubChem SID: 162082214
• PubChem CID: 2779998

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.922253
• LogD (pH = 7.4): 5.922253
• Log P: 5.922253
• 摩尔折射率: 80.4844 cm^3
• 极化性: 29.20162 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