2,4-dinitro-N-(2,4,6-tribromophenyl)-6-(trifluoromethyl)aniline

• ChemBase编号: 166402
• 分子式: C13H5Br3F3N3O4
• 平均质量: 563.9037096
• 单一同位素质量: 560.77822632
• SMILES: c1c(cc(c(c1[N+](=O)[O-])Nc1c(cc(cc1Br)Br)Br)C(F)(F)F)[N+](=O)[O-]
• Canonical SMILES: Brc1cc(Br)c(c(c1)Br)Nc1c(cc(cc1C(F)(F)F)[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C13H5Br3F3N3O4/c14-5-1-8(15)12(9(16)2-5)20-11-7(13(17,18)19)3-6(21(23)24)4-10(11)22(25)26/h1-4,20H
• InChIKey: INVHIPJJDSPNJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dinitro-N-(2,4,6-tribromophenyl)-6-(trifluoromethyl)aniline
• IUPAC传统名: 2,4-dinitro-N-(2,4,6-tribromophenyl)-6-(trifluoromethyl)aniline
• 别名: 2,4-Dinitro-N-(2,4,6-tribromophenyl)-6-(trifluoromethyl)benzenamine; Desmethyl Bromethalin

登记号

• CAS号: 57729-86-9
• PubChem SID: 162260535
• PubChem CID: 162838

理论计算性质

• Acid pKa: 10.859914
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 7.7772446
• LogD (pH = 7.4): 7.7770996
• Log P: 7.7772465
• 摩尔折射率: 98.0357 cm^3
• 极化性: 35.74172 Å^3
• 极化表面积: 103.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Ethyl Acetate
• 外观: Dark Brown Solid
• 熔点: 151-152°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - D291200

A metabolite of Bromethalin rodenticide found in the blood and liver of treated animals.

参考文献

• Van Lier, R.B.L., et at.: Fundamental Appl. Toxicol., 11, 664 (1988)