diethyl (3-bromopropyl)phosphonate

• ChemBase编号: 148777
• 分子式: C7H16BrO3P
• 平均质量: 259.077901
• 单一同位素质量: 258.002043
• SMILES: CCOP(=O)(CCCBr)OCC
• Canonical SMILES: BrCCCP(=O)(OCC)OCC
• InChI: InChI=1S/C7H16BrO3P/c1-3-10-12(9,11-4-2)7-5-6-8/h3-7H2,1-2H3
• InChIKey: PEIKTSJIUKYDPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: diethyl (3-bromopropyl)phosphonate
• IUPAC传统名: diethyl 3-bromopropylphosphonate
• 别名: 二乙基(3-溴丙基)膦酸酯; P-(3-Bromopropyl)phosphonic Acid Diethyl Ester; Diethoxy 3-Bromopropylphosphine; Diethyl 3-Bromopropylphosphonate; (3-Bromopropyl)phosphonic acid diethyl ester; NSC 138345; Diethyl(3-bromopropyl)phosphonate

登记号

• CAS号: 1186-10-3
• MDL号: MFCD00800966
• PubChem SID: 24878577; 162242952
• PubChem CID: 283500

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 1.4704295
• LogD (pH = 7.4): 1.4704295
• Log P: 1.4704295
• 摩尔折射率: 52.9558 cm^3
• 极化性: 21.20976 Å^3
• 极化表面积: 35.53 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

• 溶解度: Acetone; Chloroform; Ethanol; Ethyl Acetate; Methanol,
• 外观: Colourless Liquid
• 沸点: 115°C/1mmHg; 94-95 °C/2 mmHg(lit.)
• 闪点: >110 °C; >230 °F
• 密度: 1.348 g/mL at 25 °C(lit.)
• 折射率: n20/D 1.4620(lit.)

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves

产品相关信息

• 纯度: 95%
• 线性分子式: (C2H5O)2POCH2CH2CH2Br

详细说明

Sigma Aldrich - 542032

包装
5 mL in glass bottle
Application
Reactant for synthesis of:
• Hybrid assembly composed of titanium dioxide nanoparticles and thin multi-walled carbon nanotubes1
• Organosoluble zirconium phosphonate nanocomposites for asymmetric hydrogenation2
• Cyclic hydroxamic acids via alkylation followed by intramolecular cyclization3
• pH-responsive cyclopolymer4Reactant for:
• Homogenization of zirconium hydroxide phosphonate supported ruthenium catalyst5
• Reactions with sodium imidazolide6