ethyl cyanoformate

• ChemBase编号: 78242
• 分子式: C4H5NO2
• 平均质量: 99.088
• 单一同位素质量: 99.03202841
• SMILES: O(CC)C(=O)C#N
• Canonical SMILES: CCOC(=O)C#N
• InChI: InChI=1S/C4H5NO2/c1-2-7-4(6)3-5/h2H2,1H3
• InChIKey: MSMGXWFHBSCQFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl cyanoformate; 2-ethoxy-2-oxoacetonitrile
• IUPAC传统名: ethyl cyanoformate; 2-ethoxy-2-oxoacetonitrile
• 别名: 氰基甲酸乙酯; Ethyl cyanoformate; Carbonocyanidic Acid Ethyl Ester; Cyanocarbonyloxyethane; Cyanoformic Acid Ethyl Ester; Ethoxycarbonyl Cyanide; Ethyl Cyanoformate; NSC 65347; Ethyl carbonocyanidoate; Ethyl cyanoformate; 2-ethoxy-2-oxoacetonitrile

登记号

• CAS号: 623-49-4
• EC号: 210-797-9
• MDL号: MFCD00001836
• Beilstein号: 635955
• PubChem SID: 24894440; 24857089; 162043032
• PubChem CID: 69336

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.6968993
• LogD (pH = 7.4): 0.6968993
• Log P: 0.6968993
• 摩尔折射率: 22.9356 cm^3
• 极化性: 8.80034 Å^3
• 极化表面积: 50.09 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; Methanol
• 外观: Clear Colourless Liquid
• 沸点: 115-116 °C(lit.); 115-116°C; 115-116°C
• 闪点: 24 °C; 24°C; 24°C(75°F); 75.2 °F
• 密度: 1.003; 1.003 g/mL at 25 °C(lit.); 1.011
• 折射率: 1.3820; n20/D 1.381; n20/D 1.381(lit.)
• 疏水性(logP): 0.089

安全信息

• 保存注意事项: Moisture Sensitive; Toxic/Flammable/Moisture Sensitive
• 欧盟危险性物质标志: 有毒(Toxic) (T)
• 联合国危险货物编号: 3275; UN3275
• 德国WGK号: 3
• 联合国危险货物等级: 6.1
• 联合国危险货物包装类别(PG): 2; II
• 危险公开号: 10-23/24/25-34
• 安全公开号: 20-26-27-36/37/39-45; 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: H226-H301-H311-H314-H331; H300-H310-H330-H314-H318-H226
• GHS警示性声明: P210-P301+P310-P303+P361+P353-P304+P340-P305+P351+P338-P320-P330-P361-P405-P501A; P261-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 3275 6.1/PG 2

产品相关信息

• 纯度: ≥98.0% (GC); 95%; 98%; 99%
• 级别: purum
• 线性分子式: NCCO2C2H5

详细说明

MP Biomedicals - 05220939

MP Biomedicals Rare Chemical collection

Sigma Aldrich - E18859

包装
10, 50 g in glass bottle

参考文献

• Reagent for ethoxycarbonylation of enolate anions: Tetrahedron, 43, 45 (1987). In the presence of ZnCl₂, active methylene compounds are converted to ɑ-amino acrylate esters: Tetrahedron Lett., 2525 (1979).