ethyl 2-methanesulfonylacetate

• ChemBase编号: 75419
• 分子式: C5H10O4S
• 平均质量: 166.1955
• 单一同位素质量: 166.0299798
• SMILES: S(=O)(=O)(C)CC(=O)OCC
• Canonical SMILES: CCOC(=O)CS(=O)(=O)C
• InChI: InChI=1S/C5H10O4S/c1-3-9-5(6)4-10(2,7)8/h3-4H2,1-2H3
• InChIKey: OCCWQCYBCZADCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-methanesulfonylacetate
• IUPAC传统名: ethyl 2-methanesulfonylacetate
• 别名: 甲烷磺酰基乙酸乙酯; Ethyl 2-(methylsulphonyl)ethanoate; (Methylsulphonyl)acetic acid ethyl ester; Ethyl (methylsulphonyl)acetate 97%; Ethyl methylsulfonylacetate; Ethyl methanesulfonylacetate; Methylsulfonylacetic acid ethyl ester

登记号

• CAS号: 4455-15-6
• EC号: 224-702-3
• MDL号: MFCD00041258
• Beilstein号: 1771631
• PubChem SID: 162040337; 24878398
• PubChem CID: 78201

理论计算性质

• Acid pKa: 11.261992
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.8637195
• LogD (pH = 7.4): -0.86377835
• Log P: -0.86371875
• 摩尔折射率: 35.8863 cm^3
• 极化性: 15.026596 Å^3
• 极化表面积: 60.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 沸点: 111-113 °C/0.2 mmHg(lit.); 111-113°C/0.2mm; 111-113°C/0.2mm
• 闪点: >100°C(212°F); 109 °C; 109°C; 228.2 °F
• 密度: 1.234; 1.234 g/mL at 25 °C(lit.); 1.260
• 折射率: 1.456; 1.4570; n20/D 1.456(lit.)

安全信息

• 保存注意事项: Irritant
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/38
• 安全公开号: 26-37
• TSCA收录: 否
• GHS危险品标识: GHS07
• GHS危险声明: H315-H319
• GHS警示性声明: P280-P305+P351+P338-P302+P352-P321-P362-P332+P313
• 个人保护装置: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

产品相关信息

• 纯度: 97%
• 线性分子式: CH3SO2CH2COOC2H5

详细说明

Sigma Aldrich - 539422

包装
5, 25, 100 g in glass bottle

参考文献

• Knoevenagel condensation occurs with aromatic aldehydes. Attempted hydrolysis with base results in reversal of the condensation reaction, but decarboethoxylation can be achieved by treatment with LiI in DMF, providing a useful synthesis of arylvinyl methyl sulfones: Synthesis, 806 (1980):