bis(propan-2-yl) methylphosphonate

• ChemBase编号: 1887
• 分子式: C7H17O3P
• 平均质量: 180.181841
• 单一同位素质量: 180.09153103
• SMILES: P(=O)(OC(C)C)(OC(C)C)C
• Canonical SMILES: CC(OP(=O)(OC(C)C)C)C
• InChI: InChI=1S/C7H17O3P/c1-6(2)9-11(5,8)10-7(3)4/h6-7H,1-5H3
• InChIKey: WOAFDHWYKSOANX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: bis(propan-2-yl) methylphosphonate
• IUPAC传统名: isopropyl methylphosphonate
• 别名: 1-丙基膦酸二乙酯; 甲基磷酸二异丙酯; 2-(Methyl-propan-2-yloxyphosphoryl)oxypropane; Diisopropyl methylphosphonate; Diethyl 1-propanephosphonate; 1-Propylphosphonic acid diethyl ester; Diethyl 1-propylphosphonate; Diisopropyl methanephosphonate; Methylphosphonic acid diisopropyl ester; Diisopropyl methylphosphonate; Methylphosphonic Acid Diisopropyl Ester

登记号

• CAS号: 1445-75-6; 18812-51-6
• EC号: 215-896-0; 000-000-0
• MDL号: MFCD00015022; MFCD00015139
• Beilstein号: 1761635; 1762076
• PubChem SID: 160965342; 46507529
• PubChem CID: 3073
• 维基百科标题: Diisopropyl_methylphosphonate

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 1.4083941
• LogD (pH = 7.4): 1.4083941
• Log P: 1.4083941
• 摩尔折射率: 44.4774 cm^3
• 极化性: 18.330648 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: 1.02
• LOG S: -1.15
• 溶解度: 1.28e+01 g/l

分子性质

理化性质

• 沸点: 215°C; 50-51°C/1mm; 94-96°C/12mm
• 闪点: 98°C (208.4°F)
• 密度: 0.976; 0.976 g/mL
• 折射率: 1.4100; 1.4190

安全信息

• RTECS编号: SZ9090000
• 欧盟危险性物质标志: X; 刺激性(Irritant) (Xi)
• 危险公开号: 22-36/37/38; 36/38
• 安全公开号: 26-36/37; 26-37
• TSCA收录: 否; 是
• GHS危险品标识: GHS07
• GHS危险声明: H302-H315-H319-H335; H315-H319
• GHS警示性声明: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P280-P305+P351+P338-P302+P352-P321-P362-P332+P313

产品相关信息

• 纯度: 95%; 95+%; 97%

详细说明

DrugBank - DB02127

Drug information: experimental

参考文献

• Reacts with esters giving ?-keto phosphonates, useful intermediates for Horner-Wadsworth-Emmons olefination of carbonyl compounds, cf Dimethyl methylphosphonate, A14268.