diethyl (2-bromoethyl)phosphonate

• ChemBase编号: 74906
• 分子式: C6H14BrO3P
• 平均质量: 245.051321
• 单一同位素质量: 243.98639294
• SMILES: P(=O)(OCC)(OCC)CCBr
• Canonical SMILES: BrCCP(=O)(OCC)OCC
• InChI: InChI=1S/C6H14BrO3P/c1-3-9-11(8,6-5-7)10-4-2/h3-6H2,1-2H3
• InChIKey: PINITSMLVXAASM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: diethyl (2-bromoethyl)phosphonate
• IUPAC传统名: diethyl 2-bromoethylphosphonate
• 别名: 2-溴乙基磷酸二乙酯; 2-溴乙基膦酸二乙酯; Diethyl (2-bromoethyl)phosphonate; 2-Bromoethylphosphonic acid diethyl ester; Diethyl 2-bromoethanephosphonate; (2-Bromoethyl)phosphonic acid diethyl ester; NSC 119421; NSC 2672; Diethyl 2-bromoethylphosphonate

登记号

• CAS号: 5324-30-1
• EC号: 226-193-3
• MDL号: MFCD00000239
• Beilstein号: 1766077
• PubChem SID: 24849931; 24894252; 162039824
• PubChem CID: 79218

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 1.3247354
• LogD (pH = 7.4): 1.3247354
• Log P: 1.3247354
• 摩尔折射率: 48.0904 cm^3
• 极化性: 19.417126 Å^3
• 极化表面积: 35.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 沸点: 75 °C/1 mmHg(lit.); 98-100°C/1mm; 98-100°C/1mm
• 闪点: >110°C; >110°C(230°F); 110 °C; 230 °F
• 密度: 1.275; 1.348 g/mL at 25 °C(lit.)
• 折射率: 1.4605; 1.4610; n20/D 1.461; n20/D 1.461(lit.)
• 疏水性(logP): 0.558

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: 否
• 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; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

产品相关信息

• 纯度: ≥97.0% (GC); 95%; 95+%; 97%
• 级别: purum
• 线性分子式: BrCH2CH2P(O)(OCH2CH3)2

详细说明

Sigma Aldrich - D91152

包装
5, 25 g in glass bottle
Application
Reactant involved in:
• Radical coupling1
• Synthesis of organosoluble zirconium phosphonate nanocomposites2
• Click-chemistry3
• Asymmetric epoxidation of unfunctionalized olefins4
• Negishi alkyl-aryl cross-coupling5
• Synthesis of hydrolytically stable phosphonic acids for use as dental adhesives6

Sigma Aldrich - 16148

Other Notes
合成 N-取代 2-氨基乙基膦酸7,8,9；锌-铜试剂的制备以及与亲电试剂的反应10
Application
Reactant involved in:
• Radical coupling1
• Synthesis of organosoluble zirconium phosphonate nanocomposites2
• Click-chemistry3
• Asymmetric epoxidation of unfunctionalized olefins4
• Negishi alkyl-aryl cross-coupling5
• Synthesis of hydrolytically stable phosphonic acids for use as dental adhesives6