[6-({[(trichloroethenyl)carbamoyl]oxy}methyl)pyridin-2-yl]methyl N-(trichloroethenyl)carbamate

• ChemBase编号: 81353
• 分子式: C13H9Cl6N3O4
• 平均质量: 483.94626
• 单一同位素质量: 480.87242186
• SMILES: N(C(=C(Cl)Cl)Cl)C(=O)OCc1cccc(n1)COC(=O)NC(=C(Cl)Cl)Cl
• Canonical SMILES: O=C(NC(=C(Cl)Cl)Cl)OCc1cccc(n1)COC(=O)NC(=C(Cl)Cl)Cl
• InChI: InChI=1S/C13H9Cl6N3O4/c14-8(15)10(18)21-12(23)25-4-6-2-1-3-7(20-6)5-26-13(24)22-11(19)9(16)17/h1-3H,4-5H2,(H,21,23)(H,22,24)
• InChIKey: VAOHTABHFBTHKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [6-({[(trichloroethenyl)carbamoyl]oxy}methyl)pyridin-2-yl]methyl N-(trichloroethenyl)carbamate
• IUPAC传统名: (6-{[(trichloroethenylcarbamoyl)oxy]methyl}pyridin-2-yl)methyl N-(trichloroethenyl)carbamate
• 别名: {6-[({[(1,2,2-trichlorovinyl)amino]carbonyl}oxy)methyl]pyridin-2-yl}methyl N-(1,2,2-trichlorovinyl)carbamate

登记号

• MDL号: MFCD00105354
• PubChem SID: 162068472
• PubChem CID: 2777224

理论计算性质

• Acid pKa: 10.829075
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.186799
• LogD (pH = 7.4): 4.18701
• Log P: 4.1871576
• 摩尔折射率: 139.8223 cm^3
• 极化性: 39.161938 Å^3
• 极化表面积: 89.55 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true