ethyl 4-chlorobutanoate

• ChemBase编号: 123415
• 分子式: C6H11ClO2
• 平均质量: 150.60334
• 单一同位素质量: 150.04475727
• SMILES: C(=O)(OCC)CCCCl
• Canonical SMILES: ClCCCC(=O)OCC
• InChI: InChI=1S/C6H11ClO2/c1-2-9-6(8)4-3-5-7/h2-5H2,1H3
• InChIKey: OPXNFHAILOHHFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-chlorobutanoate
• IUPAC传统名: ethyl 4-chlorobutanoate
• 别名: 4-氯丁酸乙酯; ethyl 4-chlorobutanoate; Ethyl 4-chlorobutyrate; 4-Chloro-butanoic Acid Ethyl Ester; 4-Chloro-butyric Acid Ethyl Ester; Ethyl γ-Chlorobutyrate; Ethyl ω-Chlorobutyrate; NSC 81215; Ethyl 4-Chlorobutyrate; 4-Chlorobutyric acid ethyl ester

登记号

• CAS号: 3153-36-4
• EC号: 221-591-3
• MDL号: MFCD00001004
• Beilstein号: 1098810
• PubChem SID: 162217768; 24894340; 24854409
• PubChem CID: 18474

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 1.3423741
• LogD (pH = 7.4): 1.3423741
• Log P: 1.3423741
• 摩尔折射率: 36.369 cm^3
• 极化性: 14.430602 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 沸点: 185-186°C; 186 °C(lit.)
• 闪点: 168.8 °F; 76 °C; 76°C(169°F)
• 密度: 1.075 g/mL at 25 °C(lit.); 1.077
• 折射率: 1.4320; n20/D 1.432; n20/D 1.432(lit.)

安全信息

• 欧盟危险性物质标志: 刺激性(Irritant) (Xi); 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22-36/37/38; 36/37/38
• 安全公开号: 23-26-37; 26
• TSCA收录: 否
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302-H315-H319-H335; H315-H319-H335-H227
• GHS警示性声明: P210-P305+P351+P338-P302+P352-P321-P405-P501A; P261-P305 + P351 + P338
• 个人保护装置: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

产品相关信息

• 纯度: ≥97.5% (GC); 98%
• 级别: purum
• 线性分子式: Cl(CH2)3CO2C2H5

详细说明

Sigma Aldrich - E16953

包装
5, 100 g in glass bottle

Toronto Research Chemicals - E901830

Reagent used in the preparation of cyclopropane derivatives.

参考文献

• Antipenko, L., et al.: Chem. Pharm. Bull., 57, 580 (2009)
• Kumar, A., et al.: Bioorg. Med. Chem., 17, 5285 (2009)