dimethyl [3-(4-bromophenyl)-3-chloro-1-hydroxyprop-2-en-1-yl]phosphonate

• ChemBase编号: 79734
• 分子式: C11H13BrClO4P
• 平均质量: 355.549281
• 单一同位素质量: 353.94233521
• SMILES: P(=O)(C(/C=C(/c1ccc(cc1)Br)\Cl)O)(OC)OC
• Canonical SMILES: COP(=O)(C(/C=C(/c1ccc(cc1)Br)\Cl)O)OC
• InChI: InChI=1S/C11H13BrClO4P/c1-16-18(15,17-2)11(14)7-10(13)8-3-5-9(12)6-4-8/h3-7,11,14H,1-2H3
• InChIKey: ZMMXPZIFOLWFSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl [3-(4-bromophenyl)-3-chloro-1-hydroxyprop-2-en-1-yl]phosphonate
• IUPAC传统名: dimethyl 3-(4-bromophenyl)-3-chloro-1-hydroxyprop-2-en-1-ylphosphonate
• 别名: dimethyl [3-(4-bromophenyl)-3-chloro-1-hydroxyallyl]phosphonate

登记号

• MDL号: MFCD00204884
• PubChem SID: 162044497
• PubChem CID: 5373974

理论计算性质

• Acid pKa: 11.968604
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5928066
• LogD (pH = 7.4): 2.5927951
• Log P: 2.5928068
• 摩尔折射率: 74.9075 cm^3
• 极化性: 29.51252 Å^3
• 极化表面积: 55.76 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true