diethyl (hydroxymethyl)phosphonate

• ChemBase编号: 74930
• 分子式: C5H13O4P
• 平均质量: 168.128081
• 单一同位素质量: 168.05514553
• SMILES: P(=O)(OCC)(OCC)CO
• Canonical SMILES: OCP(=O)(OCC)OCC
• InChI: InChI=1S/C5H13O4P/c1-3-8-10(7,5-6)9-4-2/h6H,3-5H2,1-2H3
• InChIKey: RWIGWWBLTJLKMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: diethyl (hydroxymethyl)phosphonate
• IUPAC传统名: diethyl hydroxymethylphosphonate
• 别名: 羟甲基膦酸二乙酯; 羟甲基磷酸二乙酯; Diethyl(hydroxymethyl)phosphonate; (Hydroxymethyl)phosphonic acid diethyl ester; Diethyl phosphonomethanol; Diethyl (hydroxymethyl)phosphonate; DIETHYL HYDROXYMETHYLPHOSPHONATE; Diethyl (hydroxymethyl)phosphonate; Hydroxymethylphosphonic acid diethyl ester; Diethyl hydroxymethylphosphonate

登记号

• CAS号: 3084-40-0
• EC号: 221-391-6
• MDL号: MFCD00014418
• PubChem SID: 162039848; 24864471
• PubChem CID: 76513

理论计算性质

• Acid pKa: 12.845548
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.17458798
• LogD (pH = 7.4): 0.17458645
• Log P: 0.174588
• 摩尔折射率: 37.2998 cm^3
• 极化性: 15.372693 Å^3
• 极化表面积: 55.76 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 沸点: 124-126 °C/3 mmHg(lit.); 124-126°C/3mm
• 闪点: >113 °C; >235.4 °F; 110°C(230°F)
• 密度: 1.14; 1.14 g/mL at 25 °C(lit.)
• 折射率: 1.444; n20/D 1.444(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: 26-37
• TSCA收录: 是
• GHS危险品标识: GHS07
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 个人保护装置: Eyeshields, Gloves

产品相关信息

• 纯度: 95%; 98%; tech. 85%
• 级别: technical grade
• 线性分子式: HOCH2P(O)(OC2H5)2

详细说明

MP Biomedicals - 05219693

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 392626

包装
25 mL in glass bottle
Application
Reactant for synthesis of:
• α And β-dialkoxyphosphoryl isothiocyanate used in antiproliferative studies1
• Dendritic polyglycerol anions for L-selectin inhibition2
• Phosphonates for anti-HIV-1 activity3
• Homo and copolymers of phosphonated norbornenes4Involved in studies of FBPase inhibition by phosphonic acid-containing thaizoles5Reactant for Mitsunobu reactions6