methyl 2-(diethoxyphosphoryl)acetate

• ChemBase编号: 90206
• 分子式: C7H15O5P
• 平均质量: 210.164761
• 单一同位素质量: 210.06571021
• SMILES: P(=O)(CC(=O)OC)(OCC)OCC
• Canonical SMILES: CCOP(=O)(CC(=O)OC)OCC
• InChI: InChI=1S/C7H15O5P/c1-4-11-13(9,12-5-2)6-7(8)10-3/h4-6H2,1-3H3
• InChIKey: CTSAXXHOGZNKJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(diethoxyphosphoryl)acetate
• IUPAC传统名: methyl 2-(diethoxyphosphoryl)acetate
• 别名: 二乙基磷酰乙酸甲酯; P,P-膦酰基乙酸甲酯二乙酯; 膦酰基乙酸甲酯二乙酯; P,P-膦酰基乙酸甲酯二乙酯; Diethyl methoxycarbonylmethyl phosphonate; Phosphonoacetic acid diethyl methyl ester; (Methoxycarbonylmethyl) diethoxyphosphine oxide; NSC 147757; [(Methoxycarbonyl)methyl]phosphonic acid diethyl ester; Methyl P,P-diethylphosphonoacetate; Methyl diethylphosphonoacetate; Methyl 2-(diethoxyphosphoryl)acetate; Methyl diethylphosphonoacetate; Methyl (diethoxyphosphoryl)acetate; Diethyl (methoxycarbonylmethyl)phosphonate; Methyl P,P-diethylphosphonoacetate

登记号

• CAS号: 1067-74-9
• EC号: 213-938-2
• MDL号: MFCD00009081
• Beilstein号: 1782397
• PubChem SID: 162077044; 24849773
• PubChem CID: 66113

理论计算性质

• Acid pKa: 18.009193
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.2768087
• LogD (pH = 7.4): 0.2768087
• Log P: 0.2768087
• 摩尔折射率: 46.8649 cm^3
• 极化性: 19.229486 Å^3
• 极化表面积: 61.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 沸点: 126-128°C/8mm; 127-131 °C/9 mmHg(lit.)
• 闪点: >110°C(230°F); 110 °C; 230 °F
• 密度: 1.145; 1.145 g/mL at 25 °C(lit.)
• 折射率: 1.4320; n20/D 1.433; n20/D 1.433(lit.)

安全信息

• 保存注意事项: Irritant
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26-36; 26-37
• TSCA收录: 否
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 个人保护装置: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

产品相关信息

• 纯度: ≥95.0% (GC); 95+%; 97%
• 级别: purum
• 线性分子式: (C2H5O)2P(O)CH2CO2CH3

详细说明

Sigma Aldrich - 158763

包装
10, 50 g in glass bottle
Application
Reactant or reagent for:
• Synthesis of branches allylic fluorides1
• Regioselective Diels-Alder reactions to yield antibiotic building blocks2
• Substituted thiophenes and furans synthesis for treatment of type 2 diabetes3
• Stereoselective Diels-Alder cycloaddition reactions4
• Synthesis of pyridone alkaloids with neuritogenic activity5
• Modification of botulinum neurotoxin serotype A protease inhibitors6
• Synthesis of immunosuppressive cyclopentanediol derivatives7

Sigma Aldrich - 79517

Application
Reactant or reagent for:
• Synthesis of branches allylic fluorides1
• Regioselective Diels-Alder reactions to yield antibiotic building blocks2
• Substituted thiophenes and furans synthesis for treatment of type 2 diabetes3
• Stereoselective Diels-Alder cycloaddition reactions4
• Synthesis of pyridone alkaloids with neuritogenic activity5
• Modification of botulinum neurotoxin serotype A protease inhibitors6
• Synthesis of immunosuppressive cyclopentanediol derivatives7