2,4-diphenyl-6-(trichloromethyl)-1,2-dihydro-1,3,5,2$l^{5}-triazaphosphinin-2-one

• ChemBase编号: 80131
• 分子式: C15H11Cl3N3OP
• 平均质量: 386.600101
• 单一同位素质量: 384.97053166
• SMILES: P1(=O)(c2ccccc2)N=C(c2ccccc2)N=C(N1)C(Cl)(Cl)Cl
• Canonical SMILES: ClC(C1=NC(=NP(=O)(N1)c1ccccc1)c1ccccc1)(Cl)Cl
• InChI: InChI=1S/C15H11Cl3N3OP/c16-15(17,18)14-19-13(11-7-3-1-4-8-11)20-23(22,21-14)12-9-5-2-6-10-12/h1-10H,(H,19,20,21,22)
• InChIKey: YTGCAMBCULODCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-diphenyl-6-(trichloromethyl)-1,2-dihydro-1,3,5,2$l^{5}-triazaphosphinin-2-one
• IUPAC传统名: 2,4-diphenyl-6-(trichloromethyl)-1H-1,3,5,2$l^{5}-triazaphosphinin-2-one
• 别名: 2,4-Diphenyl-6-(trichloromethyl)-1,2-dihydro-1,3,5,2lambda~5~-triazaphosphinin-2-one

登记号

• MDL号: MFCD00549223
• PubChem SID: 162067251
• PubChem CID: 2332499

理论计算性质

• Acid pKa: 9.242671
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.713127
• LogD (pH = 7.4): 4.7074547
• Log P: 4.7132
• 摩尔折射率: 94.6483 cm^3
• 极化性: 36.14792 Å^3
• 极化表面积: 53.82 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true