ethyl 2-sulfanylacetate

• ChemBase编号: 78133
• 分子式: C4H8O2S
• 平均质量: 120.17012
• 单一同位素质量: 120.0245005
• SMILES: O(C(=O)CS)CC
• Canonical SMILES: CCOC(=O)CS
• InChI: InChI=1S/C4H8O2S/c1-2-6-4(5)3-7/h7H,2-3H2,1H3
• InChIKey: PVBRSNZAOAJRKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-sulfanylacetate
• IUPAC传统名: ethyl 2-sulfanylacetate
• 别名: 巯基乙酸乙酯; 硫代乙醇酸乙酯; 巯基乙酸乙酯; Mercaptoacetic acid ethyl ester; Ethyl thioglycolate; ethyl 2-mercaptoacetate; Ethyl sulphanylacetate; Ethyl mercaptoacetate; Ethyl thioglycolate; Ethyl thioglycolate; Mercaptoacetic acid ethyl ester; Ethyl mercaptoacetate

登记号

• CAS号: 623-51-8
• EC号: 210-800-3
• MDL号: MFCD00004874
• Beilstein号: 605581
• PubChem SID: 24894515; 162042954
• PubChem CID: 12185

理论计算性质

• Acid pKa: 9.328021
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 0.5058618
• LogD (pH = 7.4): 0.50119454
• Log P: 0.5059217
• 摩尔折射率: 29.9906 cm^3
• 极化性: 11.952434 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Colorless liquid
• 熔点: -80°C
• 沸点: 156-159°C; 53-54°C/12mm; 54 °C/12 mmHg(lit.); 54°C
• 闪点: 116.6 °F; 47 °C; 48°C; 48°C(118°F)
• 密度: 1.096; 1.096 g/mL at 25 °C(lit.)
• 折射率: 1.4580; n20/D 1.457(lit.)

安全信息

• 保存注意事项: Air Sensitive; Toxic/Flammable
• RTECS编号: AI6650000
• 欧盟危险性物质标志: 有毒(Toxic) (T)
• 联合国危险货物编号: 1228; 1992; UN1228
• 德国WGK号: 3
• 联合国危险货物等级: 3
• 联合国危险货物包装类别(PG): 3; III
• 危险公开号: 10-25; 10-25-36/38
• 安全公开号: 23-36-45; 26-36/37/39-45
• TSCA收录: 是
• GHS危险品标识: GHS02; GHS06
• GHS警示词: Danger
• GHS危险声明: H226-H301-H315-H319; H301-H226
• GHS警示性声明: P260-P280F-P233-P309-P310; P301 + P310-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
• RID/ADR: UN 1992 3/PG 3

产品相关信息

• 纯度: 97%; 98+%; 99%
• 线性分子式: HSCH2COOC2H5

详细说明

Sigma Aldrich - E34307

包装
5, 25 g in glass bottle

参考文献

• Reaction of the dilithio-derivative with an aldehyde, followed by conversion to the episulfide by reaction with ethyl chloroformate, and desulfurization with triethyl phosphite, leads to the (E)-2-alkenoic acid with high stereoselectivity: Synthesis, 127 (1983):