bis(propan-2-yl) {[bis(propan-2-yloxy)phosphoryl](bromo)methyl}phosphonate

• ChemBase编号: 178439
• 分子式: C13H29BrO6P2
• 平均质量: 423.217282
• 单一同位素质量: 422.06227391
• SMILES: O(P(=O)(C(P(=O)(OC(C)C)OC(C)C)Br)OC(C)C)C(C)C
• Canonical SMILES: BrC(P(=O)(OC(C)C)OC(C)C)P(=O)(OC(C)C)OC(C)C
• InChI: InChI=1S/C13H29BrO6P2/c1-9(2)17-21(15,18-10(3)4)13(14)22(16,19-11(5)6)20-12(7)8/h9-13H,1-8H3
• InChIKey: QSHQHSDNPIIUPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: bis(propan-2-yl) {[bis(propan-2-yloxy)phosphoryl](bromo)methyl}phosphonate
• IUPAC传统名: diisopropyl bromo(diisopropoxyphosphoryl)methylphosphonate
• 别名: (Bromomethylene)bis-phosphonic Acid Tetrakis(1-methylethyl) Ester; Tetraisopropyl Monobromomethylenebisphosphonate; Tetraisopropyl Bromomethanediphosphonate

登记号

• CAS号: 10596-20-0
• PubChem SID: 164234349
• PubChem CID: 13479865

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.7271705
• LogD (pH = 7.4): 4.7271705
• Log P: 4.7271705
• 摩尔折射率: 90.3562 cm^3
• 极化性: 36.995167 Å^3
• 极化表面积: 71.06 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Methanol
• 外观: Pale Brown Oil

详细说明

Toronto Research Chemicals - T296190

An detergent additive.

参考文献

• Pang, L., et al.: J. Phys. Chem., 97, 6761 (1993)