1-[2-(4-chloro-3,5-dimethylphenoxy)-5-(trifluoromethyl)phenyl]-3-(trichloroethenyl)urea

• ChemBase编号: 95281
• 分子式: C18H13Cl4F3N2O2
• 平均质量: 488.1152296
• 单一同位素质量: 485.96832305
• SMILES: N(C(=C(Cl)Cl)Cl)C(=O)Nc1cc(ccc1Oc1cc(c(c(c1)C)Cl)C)C(F)(F)F
• Canonical SMILES: O=C(Nc1cc(ccc1Oc1cc(C)c(c(c1)C)Cl)C(F)(F)F)NC(=C(Cl)Cl)Cl
• InChI: InChI=1S/C18H13Cl4F3N2O2/c1-8-5-11(6-9(2)14(8)19)29-13-4-3-10(18(23,24)25)7-12(13)26-17(28)27-16(22)15(20)21/h3-7H,1-2H3,(H2,26,27,28)
• InChIKey: TUNBSGJDHXTTJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-chloro-3,5-dimethylphenoxy)-5-(trifluoromethyl)phenyl]-3-(trichloroethenyl)urea
• IUPAC传统名: 1-[2-(4-chloro-3,5-dimethylphenoxy)-5-(trifluoromethyl)phenyl]-3-(trichloroethenyl)urea
• 别名: N-[2-(4-chloro-3,5-dimethylphenoxy)-5-(trifluoromethyl)phenyl]-N'-(1,2,2-trichlorovinyl)urea

登记号

• MDL号: MFCD00098313
• PubChem SID: 162081931
• PubChem CID: 2779494

理论计算性质

• Acid pKa: 11.231739
• 质子受体: 1
• 质子供体: 2
• LogD (pH = 5.5): 7.180523
• LogD (pH = 7.4): 7.1804643
• Log P: 7.180524
• 摩尔折射率: 130.5381 cm^3
• 极化性: 40.622753 Å^3
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false