[2-(4-bromophenyl)-2-oxoethyl]tris(hydroxymethyl)phosphanium bromide

• ChemBase编号: 80140
• 分子式: C11H15Br2O4P
• 平均质量: 402.016161
• 单一同位素质量: 399.90746959
• SMILES: [P+](CC(=O)c1ccc(cc1)Br)(CO)(CO)CO.[Br-]
• Canonical SMILES: OC[P+](CC(=O)c1ccc(cc1)Br)(CO)CO.[Br-]
• InChI: InChI=1S/C11H15BrO4P.BrH/c12-10-3-1-9(2-4-10)11(16)5-17(6-13,7-14)8-15;/h1-4,13-15H,5-8H2;1H/q+1;/p-1
• InChIKey: DXTUZTCPXPCFQZ-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: [2-(4-bromophenyl)-2-oxoethyl]tris(hydroxymethyl)phosphanium bromide
• IUPAC传统名: [2-(4-bromophenyl)-2-oxoethyl]tris(hydroxymethyl)phosphanium bromide
• 别名: [2-(4-bromophenyl)-2-oxoethyl][tri(hydroxymethyl)]phosphonium bromide

登记号

• MDL号: MFCD00547187
• PubChem SID: 162067260
• PubChem CID: 2775848

理论计算性质

• Acid pKa: 14.219097
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.75289834
• LogD (pH = 7.4): -0.7528984
• Log P: -0.75289834
• 摩尔折射率: 69.3771 cm^3
• 极化性: 27.485895 Å^3
• 极化表面积: 77.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true