2,2,2-trichloro-1-(dimethoxyphosphoryl)ethyl N-(3-chlorophenyl)carbamate

• ChemBase编号: 83390
• 分子式: C11H12Cl4NO5P
• 平均质量: 411.002441
• 单一同位素质量: 408.92071984
• SMILES: P(=O)(C(C(Cl)(Cl)Cl)OC(=O)Nc1cc(ccc1)Cl)(OC)OC
• Canonical SMILES: COP(=O)(C(C(Cl)(Cl)Cl)OC(=O)Nc1cccc(c1)Cl)OC
• InChI: InChI=1S/C11H12Cl4NO5P/c1-19-22(18,20-2)9(11(13,14)15)21-10(17)16-8-5-3-4-7(12)6-8/h3-6,9H,1-2H3,(H,16,17)
• InChIKey: NIRZSWSTQNADLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2,2-trichloro-1-(dimethoxyphosphoryl)ethyl N-(3-chlorophenyl)carbamate
• IUPAC传统名: 2,2,2-trichloro-1-(dimethoxyphosphoryl)ethyl N-(3-chlorophenyl)carbamate
• 别名: dimethyl (2,2,2-trichloro-1-{[(3-chloroanilino)carbonyl]oxy}ethyl)phosphonate

登记号

• MDL号: MFCD00100254
• PubChem SID: 162070508
• PubChem CID: 2780212

理论计算性质

• Acid pKa: 12.836595
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.12654
• LogD (pH = 7.4): 4.1265388
• Log P: 4.12654
• 摩尔折射率: 86.6799 cm^3
• 极化性: 33.962166 Å^3
• 极化表面积: 73.86 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true