1,3-diethyl 2-bromo-2-methylpropanedioate

• ChemBase编号: 108332
• 分子式: C8H13BrO4
• 平均质量: 253.09042
• 单一同位素质量: 251.9997209
• SMILES: CCOC(=O)C(C)(Br)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(C(=O)OCC)(Br)C
• InChI: InChI=1S/C8H13BrO4/c1-4-12-6(10)8(3,9)7(11)13-5-2/h4-5H2,1-3H3
• InChIKey: CSLQAXTUGPUBCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-diethyl 2-bromo-2-methylpropanedioate
• IUPAC传统名: 1,3-diethyl 2-bromo-2-methylpropanedioate
• 别名: 2-溴-2-甲基丙二酸二乙酯; 2-溴代-2-甲基丙二酸二乙酯; DIETHYL BROMOMETHYLMALONATE; Diethyl 2-bromo-2-methylmalonate; 2-Bromo-2-methylmalonic acid diethyl ester

登记号

• CAS号: 29263-94-3
• EC号: 249-541-6
• MDL号: MFCD00009125
• Beilstein号: 1779673
• PubChem SID: 24848412; 162090142
• PubChem CID: 94944

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.9319813
• LogD (pH = 7.4): 1.9319813
• Log P: 1.9319813
• 摩尔折射率: 50.1092 cm^3
• 极化性: 20.003342 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: 105-106°C/5mm
• 闪点: >110°C(230°F); 113 °C; 235.4 °F
• 密度: 1.323; 1.325 g/mL at 25 °C(lit.)
• 折射率: 1.4490; n20/D 1.449(lit.)

安全信息

• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C)
• 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
• 安全公开号: 26-36/37/39-45
• TSCA收录: 否
• 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: 98%
• 线性分子式: BrC(CH3)(CO2C2H5)2

详细说明

MP Biomedicals - 05206947

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 139440

包装
25 g in glass bottle

参考文献

• Brominating agent, more reproducible than bromine, for ester enolates: Rec. Trav. Chim., 96, 72 (1977).
• Reacts with nucleophiles at bromine with displacement of the malonate anion. Thus it has been used to introduce the ɑ-methylacetic acid unit at a remote position, asin the -alkylation of unsaturated ketones, in which the displaced malonate anion reacts with the initially-formed ɑ-bromo ketone. This process has been termed "transfer alkylation": J. Am. Chem. Soc., 94, 1790 (1972):