1,3-diethyl 2-chloropropanedioate

• ChemBase编号: 106730
• 分子式: C7H11ClO4
• 平均质量: 194.61284
• 单一同位素质量: 194.03458651
• SMILES: CCOC(=O)C(Cl)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(C(=O)OCC)Cl
• InChI: InChI=1S/C7H11ClO4/c1-3-11-6(9)5(8)7(10)12-4-2/h5H,3-4H2,1-2H3
• InChIKey: WLWCQKMQYZFTDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-diethyl 2-chloropropanedioate
• IUPAC传统名: 1,3-diethyl 2-chloropropanedioate
• 别名: 氯代丙二酸二乙酯; DIETHYL CHLOROMALONATE; Diethyl chloromalonate; Diethyl 2-chloromalonate; 2-Chloropropanedioic Acid 1,3-Diethyl Ester; Chloromalonic Acid Diethyl Ester; Chloropropanedioic Acid Diethyl Ester; Chloropropanedioic Acid Ethyl Ester; Diethyl Monochloromalonate; Ethyl Chloromalonate; NSC 227952; α-Chlorodiethyl Malonate

登记号

• CAS号: 14064-10-9
• EC号: 237-913-0
• MDL号: MFCD00009140
• PubChem SID: 24867397; 162088308
• PubChem CID: 84182

理论计算性质

• Acid pKa: 10.1473
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.3137103
• LogD (pH = 7.4): 1.3129444
• Log P: 1.3137201
• 摩尔折射率: 42.4124 cm^3
• 极化性: 17.173607 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

• 溶解度: Ethyl Acetate; hloroform
• 外观: Clear Colourless Liquid
• 闪点: 113 °C; 235.4 °F
• 密度: 1.204 g/mL at 25 °C(lit.)
• 折射率: n20/D 1.432(lit.)

安全信息

• 保存条件: -20°C Freezer, Under Inert Atmosphere
• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C)
• 联合国危险货物编号: 3265
• 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
• 危险公开号: 34-36/37
• 安全公开号: 26-27-28-36/37/39-45
• GHS危险品标识: GHS05; GHS07; GHS09
• GHS警示词: Danger
• GHS危险声明: H314-H335-H400
• GHS警示性声明: P261-P273-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: 95%; 95+%
• 线性分子式: ClCH(CO2C2H5)2

详细说明

MP Biomedicals - 05201223

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 437786

包装
5, 25 mL in glass bottle

Toronto Research Chemicals - D444060

A compound used in the models of aquatic toxicity developed (QSAR). Combinatorial QSAR modeling of chemical toxicants tested against Tetrahymena pyriformis.

参考文献

• Kubinyi, H., et al.: J. Med. Chem., 41, 2553 (1998)
• Hengstler, J., et al.: Toxicology, 220, 232 (1998)