1,3-diethyl 2,2-dibromopropanedioate

• ChemBase编号: 89111
• 分子式: C7H10Br2O4
• 平均质量: 317.9599
• 单一同位素质量: 315.8945828
• SMILES: O(C(=O)C(C(=O)OCC)(Br)Br)CC
• Canonical SMILES: CCOC(=O)C(C(=O)OCC)(Br)Br
• InChI: InChI=1S/C7H10Br2O4/c1-3-12-5(10)7(8,9)6(11)13-4-2/h3-4H2,1-2H3
• InChIKey: PFZYFZRUPFUEOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-diethyl 2,2-dibromopropanedioate
• IUPAC传统名: 1,3-diethyl 2,2-dibromopropanedioate
• 别名: 二溴丙二酸二乙酯; Dibromomalonic acid diethyl ester; Diethyl 2,2-dibromopropane-1,3-dioate; Diethyl 2,2-dibromomalonate; Diethyl dibromomalonate

登记号

• CAS号: 631-22-1
• EC号: 211-151-9
• MDL号: MFCD00015154
• Beilstein号: 1783879
• PubChem SID: 24865820; 162075995
• PubChem CID: 69427

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.9222991
• LogD (pH = 7.4): 1.9222991
• Log P: 1.9222991
• 摩尔折射率: 53.6122 cm^3
• 极化性: 21.331919 Å^3
• 极化表面积: 52.6 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: 108-110°C/4mm; 108-110°C/4mm; 140-143 °C/18 mmHg(lit.)
• 闪点: >110°C(230°F); >113 °C; >235.4 °F
• 密度: 1.68; 1.68 g/mL at 25 °C(lit.); 1.680
• 折射率: 1.4850; n20/D 1.484(lit.)

安全信息

• 保存注意事项: Corrosive/Light Sensitive
• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C)
• 联合国危险货物编号: UN1760
• 德国WGK号: 3
• 联合国危险货物等级: 8
• 联合国危险货物包装类别(PG): III
• 危险公开号: 34
• 安全公开号: 26-36/37/39-45
• TSCA收录: 是
• GHS危险品标识: GHS05
• GHS危险声明: H314-H318
• GHS警示性声明: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A
• 个人保护装置: Eyeshields, Gloves

产品相关信息

• 纯度: 95+%; 97%
• 线性分子式: Br2C(CO2C2H5)2

详细说明

Sigma Aldrich - 412708

包装
25 mL in glass bottle

参考文献

• Brominating agent for Li enolates of esters, by displacement of bromomalonate, giving better results than bromine itself where unsaturation is present: Rec. Trav. Chim., 96, 72 (1977).
• A so-called 'forcing Knoevenagel' methodology has been employed with ketones in the presence of tributylantimony to give the alkylidenemalonates: Tetrahedron, 51, 8033 (1995). Under similar conditions, Michael acceptors were found to undergo cyclopropanation of the olefinic double bond: Tetrahedron, 45, 3011 (1989).