diethyl [(4-chlorophenyl)methyl]phosphonate

• ChemBase编号: 74915
• 分子式: C11H16ClO3P
• 平均质量: 262.669701
• 单一同位素质量: 262.05255868
• SMILES: P(=O)(OCC)(OCC)Cc1ccc(cc1)Cl
• Canonical SMILES: CCOP(=O)(Cc1ccc(cc1)Cl)OCC
• InChI: InChI=1S/C11H16ClO3P/c1-3-14-16(13,15-4-2)9-10-5-7-11(12)8-6-10/h5-8H,3-4,9H2,1-2H3
• InChIKey: BVQPVBZRJSFOEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: diethyl [(4-chlorophenyl)methyl]phosphonate
• IUPAC传统名: diethyl (4-chlorophenyl)methylphosphonate
• 别名: 4-氯苄基膦酸二乙酯; 4-氯苄基磷酸二乙酯; Diethyl(4-chlorobenzyl)phosphonate; p-(Chlorobenzyl)phosphonic acid diethyl ester; NSC 202843; Diethyl 4-chlorobenzylphosphonate; 4-Chlorobenzylphosphonic acid diethyl ester; Diethyl 4-chlorobenzylphosphonate

登记号

• CAS号: 39225-17-7
• EC号: 254-365-8
• MDL号: MFCD00051568
• Beilstein号: 1346690
• PubChem SID: 162039833; 24874530
• PubChem CID: 99240

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.9038808
• LogD (pH = 7.4): 2.9038808
• Log P: 2.9038808
• 摩尔折射率: 65.181 cm^3
• 极化性: 26.105938 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: 153-155°C/0.6mm; 162 °C(lit.)
• 闪点: >110 °C; >110°C(230°F); >230 °F
• 密度: 1.082; 1.19 g/mL at 25 °C(lit.)
• 折射率: 1.5060; n20/D 1.509(lit.)

安全信息

• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/38
• 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
• GHS警示性声明: P280-P305+P351+P338-P302+P352-P321-P362-P332+P313
• 个人保护装置: Eyeshields, Gloves

产品相关信息

• 纯度: 95+%; 97%; 98+%
• 线性分子式: ClC6H4CH2P(O)(OC2H5)2

详细说明

Sigma Aldrich - 526061

包装
10 g in glass bottle
Application
Reactant for:
• Preparation of chromenone and chromene derivatives as anti-picornavirus capsid-binders1
• Preparation of wide band gap monomers and silafluorene copolymers with blue electroluminescence, as emitter layer in organic LEDs2
• Asymmetric synthesis of gamma-nitrophosphonates via Michael addition with nitroalkenes3
• Wittig-Horner reactions4