bis(propan-2-yl) phosphonate

• ChemBase编号: 4066
• 分子式: C6H15O3P
• 平均质量: 166.155261
• 单一同位素质量: 166.07588097
• SMILES: CC(C)OP(=O)OC(C)C
• Canonical SMILES: CC(OP(=O)OC(C)C)C
• InChI: InChI=1S/C6H15O3P/c1-5(2)8-10(7)9-6(3)4/h5-6,10H,1-4H3
• InChIKey: BLKXLEPPVDUHBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: bis(propan-2-yl) phosphonate
• IUPAC传统名: diisopropylphosphono group; @diisopropylphosphono group
• 别名: Diisopropyl Phosphonate; Phosphonic Acid Diisopropyl Ester; Phosphorous Acid Diisopropyl Ester; Phosphonic Acid Bis(1-methylethyl) Ester; Diisopropoxyphosphine Oxide; Diisopropyl Hydrogen Phosphite; O,O-Diisopropyl Phosphonate; Diisopropylphosphono Group; DIISOPROPYL PHOSPHITE

登记号

• CAS号: 1809-20-7
• EC号: 217-317-7
• PubChem SID: 46505786; 160967500
• PubChem CID: 6327350

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 1.5172
• LogD (pH = 7.4): 1.5172
• Log P: 1.5172
• 摩尔折射率: 39.8715 cm^3
• 极化性: 16.503685 Å^3
• 极化表面积: 35.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 0.93
• LOG S: -1.37
• 溶解度: 7.09e+00 g/l

分子性质

理化性质

• 溶解度: Chloroform
• 外观: Colourless Liquid
• 沸点: 72°C

安全信息

• 保存条件: Refrigerator, Under Inert Atmosphere
• RTECS编号: SZ7660000
• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 危险公开号: R:22-36/37/38
• 安全公开号: S:25-26-36/37/39

详细说明

MP Biomedicals - 05215041

MP Biomedicals Rare Chemical collection

DrugBank - DB04491

Drug information: experimental

Toronto Research Chemicals - D459370

Used as antiwear lubricant additive together with triphenyl thiophosphate on T8 steel/Al2O3 ceramics.

参考文献

• Jiang, S., et al.: Wear, 268, 777 (2010)