1,3-diethyl 2-bromopropanedioate

• ChemBase编号: 93022
• 分子式: C7H11BrO4
• 平均质量: 239.06384
• 单一同位素质量: 237.98407083
• SMILES: O=C(C(C(=O)OCC)Br)OCC
• Canonical SMILES: CCOC(=O)C(C(=O)OCC)Br
• InChI: InChI=1S/C7H11BrO4/c1-3-11-6(9)5(8)7(10)12-4-2/h5H,3-4H2,1-2H3
• InChIKey: FNJVDWXUKLTFFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-diethyl 2-bromopropanedioate
• IUPAC传统名: 1,3-diethyl 2-bromopropanedioate
• 别名: 溴代丙二酸二乙酯; Diethyl 2-bromopropane-1,3-dioate; Diethyl 2-bromomalonate; Diethyl bromomalonate; Bromomalonic acid diethyl ester; DIETHYL BROMOMALONATE

登记号

• CAS号: 685-87-0
• EC号: 211-683-1
• MDL号: MFCD00009138
• Beilstein号: 509768
• PubChem SID: 24894253; 162079720
• PubChem CID: 69637

理论计算性质

• Acid pKa: 9.997968
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.4992017
• LogD (pH = 7.4): 1.4981217
• Log P: 1.4992154
• 摩尔折射率: 45.3959 cm^3
• 极化性: 18.216722 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: 140-141°C/30mm; 233-235 °C(lit.); 233-235°C
• 闪点: 111 °C; 111°C; 111°C(231°F); 231.8 °F
• 密度: 1.402; 1.402 g/mL at 25 °C(lit.)
• 折射率: 1.4550; n20/D 1.451(lit.)

安全信息

• 保存注意事项: Corrosive/Harmful/Lachrymatory/Light Sensitive
• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C); 刺激性(Irritant) (Xi)
• 联合国危险货物编号: 3265; UN3265
• 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): 2; II
• 危险公开号: 34; R:36/37/38
• 安全公开号: 26-36/37/39-45; S:20-25-26-37/39
• TSCA收录: 是
• GHS危险品标识: GHS05
• GHS警示词: Danger
• GHS危险声明: H314; H314-H318
• GHS警示性声明: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P280-P305 + P351 + P338-P310
• 个人保护装置: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3265 8/PG 2

产品相关信息

• 纯度: 90+%; 92%; 95+%
• 线性分子式: BrCH(CO2CH2CH3)2

详细说明

MP Biomedicals - 05207787

MP Biomedicals Rare Chemical collection

Sigma Aldrich - D91209

Other Notes
含二溴丙二酸二乙酯和不定量的丙二酸二乙酯
包装
25, 100 g in glass bottle

参考文献

• In the presence of 1,8-Diazabicyclo[5.4.0]undec-7-ene, A12449, and CuBr₂, reacts with styrenes or alkenes with electron-withdrawing groups to give 2-substituted cyclopropane-1,1-dicarboxylate esters: Bull. Chem. Soc. Jpn., 55, 2687 (1982).
• Condenses with substituted o-hydroxyacetophenones in a convenient synthesis of 2-aryl-3(2H)-benzofuranones: Synth. Commun., 23, 961 (1993):