ethanethioic S-acid

• ChemBase编号: 129859
• 分子式: C2H4OS
• 平均质量: 76.11756
• 单一同位素质量: 75.99828575
• SMILES: O=C(S)C
• Canonical SMILES: CC(=O)S
• InChI: InChI=1S/C2H4OS/c1-2(3)4/h1H3,(H,3,4)
• InChIKey: DUYAAUVXQSMXQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethanethioic S-acid
• IUPAC传统名: schiff reagent
• 别名: 硫代乙酸; 硫代醋酸; 硫代乙酸; Thioacetic S-acid; Thiolacetic acid; Thioacetic acid; Thiacetic acid; Thioacetic acid

登记号

• CAS号: 507-09-5
• EC号: 208-063-8
• MDL号: MFCD00004853
• Beilstein号: 773684; 1733298
• 默克索引号: 149320
• PubChem SID: 162224145; 24900104; 24888974
• PubChem CID: 10484
• CHEBI ID: 46800
• Chemspider ID: 10052
• FEMA编号: 4210
• KEGG ID: C01857
• 美国药典/FDA物质标识码: PS92MLC0FQ
• 维基百科标题: Thioacetic_acid
• Flavis Number: 12.199

理论计算性质

• Acid pKa: 0.6245457
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): -0.8527387
• LogD (pH = 7.4): -0.8528124
• Log P: 0.29016864
• 摩尔折射率: 19.0575 cm^3
• 极化性: 7.5979137 Å^3
• 极化表面积: 17.07 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: -17°C; -58°C
• 沸点: 88-91.5 °C(lit.); 93°C; 97°C
• 闪点: 11 °C; 18°C(64°F); 51.8 °F; 52 °F
• 密度: 1.065 g/mL at 25 °C(lit.); 1.068; 1.08 g/mL
• 折射率: 1.4640; n20/D 1.465; n20/D 1.465(lit.)

安全信息

• RTECS编号: AJ5600000
• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C); 易燃性(Flammable) (F); X
• 联合国危险货物编号: 2436; UN2436
• 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): 2; II
• 危险公开号: 11-20/22-34-43; 11-34
• 安全公开号: 9-16-23-26-36/37/39-45; 9-16-26-36/37/39-45
• TSCA收录: 是
• GHS危险品标识: GHS02; GHS05; GHS06
• GHS警示词: Danger
• GHS危险声明: H225-H301-H314; H225-H301-H331-H317-H314-H318
• GHS警示性声明: P210-P260-P280-P305+P351+P338-P309-P403; P210-P280-P301 + P310-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 2436 3/PG 2
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥95.0% (GC); 96%; 97%
• 级别: purum
• 线性分子式: CH3COSH

详细说明

Sigma Aldrich - W421001

包装
1 kg in glass bottle
100 g in glass bottle
5 kg in comp drum

Sigma Aldrich - T30805

Application
用于向有机分子中引入巯基。
包装
5, 100, 500 g in glass bottle

Sigma Aldrich - 88620

General description
可能含有 3-5% 的乙酸

参考文献

• Used in several different ways for the introduction of the thiol group: Radical addition to unactivated alkenes: J. Chem. Soc., 2123 (1951). Conjugate (Michael) addition to activated double bonds: J. Am. Chem. Soc., 77, 5144 (1955); 81, 1224 (1959). Nucleophilic displacement of halide, tosylate or acetate: J. Am. Chem. Soc., 73, 2659 (1951); Carbohydr. Res., 17, 457 (1971). Alcohols can be converted to thiol esters under Mitsunobu conditions, followed by LAH reduction to the thiol: Tetrahedron Lett., 3119 (1981).