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

• ChemBase编号: 79735
• 分子式: C13H17BrClO4P
• 平均质量: 383.602441
• 单一同位素质量: 381.97363533
• SMILES: P(=O)(C(/C=C(/c1ccc(cc1)Br)\Cl)O)(OCC)OCC
• Canonical SMILES: CCOP(=O)(C(/C=C(/c1ccc(cc1)Br)\Cl)O)OCC
• InChI: InChI=1S/C13H17BrClO4P/c1-3-18-20(17,19-4-2)13(16)9-12(15)10-5-7-11(14)8-6-10/h5-9,13,16H,3-4H2,1-2H3
• InChIKey: NDYNANDUTQNCTO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00204885
• PubChem SID: 162044498
• PubChem CID: 5708569

理论计算性质

• Acid pKa: 11.968206
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2923748
• LogD (pH = 7.4): 3.2923632
• Log P: 3.2923748
• 摩尔折射率: 84.4047 cm^3
• 极化性: 33.127697 Å^3
• 极化表面积: 55.76 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true