diethyl [(4-methylphenyl)methyl]phosphonate

• ChemBase编号: 1898
• 分子式: C12H19O3P
• 平均质量: 242.251221
• 单一同位素质量: 242.1071811
• SMILES: c1(ccc(cc1)C)CP(=O)(OCC)OCC
• Canonical SMILES: CCOP(=O)(Cc1ccc(cc1)C)OCC
• InChI: InChI=1S/C12H19O3P/c1-4-14-16(13,15-5-2)10-12-8-6-11(3)7-9-12/h6-9H,4-5,10H2,1-3H3
• InChIKey: QKGBKPZAXXBLJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: diethyl [(4-methylphenyl)methyl]phosphonate
• IUPAC传统名: diethyl (4-methylphenyl)methylphosphonate
• 别名: 4-甲基苄基膦酸二乙酯; 4-甲基苄基磷酸二乙酯; Diethyl p-tolylmethylphosphonate; [(4-Methylphenyl)methyl]phosphonic acid diethyl ester; Diethyl-4-methylbenzylphosphonate; Diethyl(4-methylbenzyl)phosphonate; Diethyl 4-Methylbenzylphosphonate; 4-Methylbenzylphosphonic acid diethyl ester; Diethyl 4-methylbenzylphosphonate

登记号

• CAS号: 3762-25-2
• EC号: 223-180-4
• MDL号: MFCD00041385
• Beilstein号: 2940626
• PubChem SID: 24874529; 46506403; 160965353
• PubChem CID: 3050

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.8394997
• LogD (pH = 7.4): 2.8394997
• Log P: 2.8394997
• 摩尔折射率: 65.4174 cm^3
• 极化性: 25.96407 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

ALOGPS 2.1

• Log P: 2.55
• LOG S: -2.21
• 溶解度: 1.48e+00 g/l

分子性质

理化性质

• 沸点: 110 °C/0.2 mmHg(lit.); 146-148°C/0.6mm
• 闪点: >110°C(230°F); 110 °C; 230 °F
• 密度: 1.07 g/mL at 25 °C(lit.); 1.070
• 折射率: 1.4960; n20/D 1.497(lit.)

安全信息

• 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: 97%; 98+%
• 线性分子式: CH3C6H4CH2P(O)(OC2H5)2

详细说明

DrugBank - DB02138

Drug information: experimental

Sigma Aldrich - 526053

包装
10 g in glass bottle
Application
Reactant involved in:
• Synthesis of stilbenes via oxidation and Horner-Emmons reactions1
• Intramolecular cyclization of aryl ethers, amines, and amides2
• Studies of the effects of functional groups on the performance of blue organic LEDs3,4
• Olefination reactions5
• Preparation of antimalarial agents6