ethyl N-carbothioylcarbamate

• ChemBase编号: 7819
• 分子式: C4H5NO2S
• 平均质量: 131.153
• 单一同位素质量: 131.00409941
• SMILES: C(=O)(N=C=S)OCC
• Canonical SMILES: CCOC(=O)N=C=S
• InChI: InChI=1S/C4H5NO2S/c1-2-7-4(6)5-3-8/h2H2,1H3
• InChIKey: BDTDECDAHYOJRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl N-carbothioylcarbamate
• IUPAC传统名: ethyl N-carbothioylcarbamate
• 别名: 异硫氰酰甲酸乙酯; 乙氧羰基异硫氰酸酯; 异硫氰酸乙氧羰酯; Ethoxycarbonyl isothiocyanate; ethyl N-(sulfanylidenemethylidene)carbamate; Carbethoxyisothiocyanate; Carbonic Acid Ethyl Ester Isothiocyanate; Ethoxycarbonyl Mustard Oil; NSC 158480; Carbon(isothiocyanatidic)acid Ethyl Ester; Ethoxycarbonyl isothiocyanate; Ethyl isothiocyanatoformate; Ethoxycarbonyl isothiocyanate; Ethyl carbonisothiocyanatidate

登记号

• CAS号: 16182-04-0
• EC号: 240-318-9
• MDL号: MFCD00004814
• Beilstein号: 606091
• PubChem SID: 160971126; 24851737
• PubChem CID: 85320

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.3585781
• LogD (pH = 7.4): 1.3585781
• Log P: 1.3585781
• 摩尔折射率: 32.1705 cm^3
• 极化性: 12.773131 Å^3
• 极化表面积: 38.66 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Ether
• 外观: Light Yellow Oil
• 沸点: 44-46°C/10mm; 51-55°C @13mm; 56 °C/18 mmHg(lit.); 56°C/18mm
• 闪点: 122 °F; 50 °C; 50°C; 50°C(122°F)
• 密度: 1.110; 1.112; 1.112 g/mL at 25 °C(lit.)
• 折射率: 1.5000; 1.5030; n20/D 1.500(lit.)
• 疏水性(logP): 1.938

安全信息

• 保存注意事项: Flammable/Toxic/Harmful/Irritant/Corrosive/Lachrymatory/Moisture Sensitive/Keep Cold/Store under Argon; IRRITANT, LACHRYMATOR; Moisture Sensitive
• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C); 有毒(Toxic) (T); X
• 联合国危险货物编号: 2929; UN2924
• 德国WGK号: 3
• 联合国危险货物等级: 3; 6.1
• 联合国危险货物包装类别(PG): 2; III
• 危险公开号: 10-20/21/22-34; 23-36/37/38-42
• 安全公开号: 23-26-36/37/39-45; 9-20-23-26-36/37/39-45-60
• TSCA收录: false; 否
• GHS危险品标识: GHS02; GHS05; GHS06; GHS08
• GHS警示词: Danger
• GHS危险声明: H226-H315-H317-H319-H331-H334-H335; H301-H311-H332-H314-H318-H226
• GHS警示性声明: P210-P301+P310-P303+P361+P353-P305+P351+P338-P361-P405-P501A; P261-P280-P305 + P351 + P338-P311
• 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 2929 6.1/PG 2
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥98.0% (GC); 95%; 97%; 98%
• 级别: purum
• 线性分子式: SCNCOOCH2CH3

详细说明

Sigma Aldrich - 196126

包装
5, 25 g in glass bottle
Application
用于以甲锡烷基芳烃合成硫脲的通用试剂，1从 2-氨基-2-噁唑啉制备 1,3,5-三嗪-2-酮-4-硫酮，2以及用氨基脱氧糖合成 N-酰基硫脲。3

参考文献

• Useful building block in the synthesis of various heterocycles. For a review, see: Synthesis, 301 (1975). For use in synthesis of 1,2,4-oxadiazolidine-3,5-dione, see: Synthesis, 265 (1991):