diethyl [(4-methoxyphenyl)methyl]phosphonate

• ChemBase编号: 90317
• 分子式: C12H19O4P
• 平均质量: 258.250621
• 单一同位素质量: 258.10209572
• SMILES: O(c1ccc(cc1)CP(=O)(OCC)OCC)C
• Canonical SMILES: CCOP(=O)(Cc1ccc(cc1)OC)OCC
• InChI: InChI=1S/C12H19O4P/c1-4-15-17(13,16-5-2)10-11-6-8-12(14-3)9-7-11/h6-9H,4-5,10H2,1-3H3
• InChIKey: NKARVHNAACNYGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: diethyl [(4-methoxyphenyl)methyl]phosphonate
• IUPAC传统名: diethyl (4-methoxyphenyl)methylphosphonate
• 别名: 4-甲氧基苄基膦酸二乙酯; 4-甲氧基苯基磷酸二乙酯; [(4-Methoxyphenyl)methyl]phosphonic acid diethyl ester; Diethyl 4-methoxybenzylphosphonate; Diethyl (4-methoxybenzyl)phosphonate; 4-Methoxybenzylphosphonic acid diethyl ester

登记号

• CAS号: 1145-93-3
• EC号: 214-548-5
• MDL号: MFCD00015662
• Beilstein号: 2125148
• PubChem SID: 24874531; 162077137
• PubChem CID: 4063826

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.1436086
• LogD (pH = 7.4): 2.1436086
• Log P: 2.1436086
• 摩尔折射率: 66.8394 cm^3
• 极化性: 26.73793 Å^3
• 极化表面积: 44.76 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: 136-138°C/0.7mm; 136-138°C/0.7mm; 155 °C/0.5 mmHg(lit.)
• 闪点: >110°C; >110°C(230°F); 110 °C; 230 °F
• 密度: 1.5; 1.5 g/mL at 25 °C(lit.); 1.500
• 折射率: 1.5045; n20/D 1.504(lit.)

安全信息

• 保存注意事项: Irritant
• 德国WGK号: 3
• TSCA收录: 否
• 个人保护装置: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

产品相关信息

• 纯度: ≥98%; 98+%
• 线性分子式: CH3OC6H4CH2P(O)(OC2H5)2

详细说明

Sigma Aldrich - 526088

包装
25 g in glass bottle
Application
Reactant for synthesis of:
• γ -Monofluorinated goniothalamin analogs via ring-opening hydrofluorination1
• Stilbenoid derivatives with neuroprotective activity2,3
• Resveratrol-chroman hybrids with antioxidant activity4
• Oligostilbenoids using regioselective cyclodehydration and arylation5
• Resveratrol fatty alcohols with effects on differentiation of neural stem cells and modulation of neuroinflammation6

参考文献

• Used in synthesis of C-aryl glycosides: J. Org. Chem., 57, 5670 (1992).