ethoxycarbohydrazide

• ChemBase编号: 83109
• 分子式: C3H8N2O2
• 平均质量: 104.10782
• 单一同位素质量: 104.05857751
• SMILES: O=C(NN)OCC
• Canonical SMILES: CCOC(=O)NN
• InChI: InChI=1S/C3H8N2O2/c1-2-7-3(6)5-4/h2,4H2,1H3,(H,5,6)
• InChIKey: VYSYZMNJHYOXGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethoxycarbohydrazide
• IUPAC传统名: ethoxycarbohydrazide
• 别名: 乙氧基甲酰肼; 肼基甲酸乙酯; Hydrazinocarboxylic acid ethyl ester; Ethyl carbazate; Ethyl carbazate; Ethyl hydrazinecarboxylate; Ethoxycarbonylhydrazine; Ethyl hydrazinocarboxylate

登记号

• CAS号: 4114-31-2
• EC号: 223-903-3
• MDL号: MFCD00007595
• Beilstein号: 878265
• PubChem SID: 24894429; 24878267; 162070228
• PubChem CID: 20064

理论计算性质

• Acid pKa: 12.94085
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.35136285
• LogD (pH = 7.4): -0.35067484
• Log P: -0.35066494
• 摩尔折射率: 25.3222 cm^3
• 极化性: 9.667854 Å^3
• 极化表面积: 64.35 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

• 熔点: 44-47 °C(lit.); 44-47°C; 44-47°C; 44-48 °C
• 沸点: 108-110 °C/22 mmHg(lit.); 108-110°C; 85-86°C/7mm
• 闪点: 186.8 °F; 86 °C; 86°C; 86°C(186°F)

安全信息

• 保存注意事项: Irritant; Moisture Sensitive
• RTECS编号: FE2545000
• 欧盟危险性物质标志: 有毒(Toxic) (T)
• 联合国危险货物编号: UN2811
• 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): III
• 危险公开号: 25-36/37/38
• 安全公开号: 26-36/37-45; 26-45
• TSCA收录: 是
• GHS危险品标识: GHS06
• GHS警示词: Danger
• GHS危险声明: H300-H315-H319-H335; H301-H315-H319-H335
• GHS警示性声明: P261-P301 + P310-P305 + P351 + P338; P280H-P305+P351+P338-P309-P310
• 个人保护装置: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

产品相关信息

• 纯度: ≥97.0% (GC); 97%
• 级别: purum
• 杂质: ≤3% water
• 线性分子式: H2NNHCO2C2H5

详细说明

Sigma Aldrich - E16503

包装
25 g in glass bottle

参考文献

• Forms crystalline ethoxycarbonyl hydrazones with aldehydes and ketones. With o-acylphenols, Pb(OAc)₄ treatment of the resulting hydrazone results in replacement of the phenolic OH with ethoxycarbonyl, providing a route to ethyl o-acylbenzoates: Tetrahedron Lett ., 31, 6781 (1990).
• Reaction with methyl ketones, followed by treatment with SOCl₂, leads to 4-substituted 1,2,3-thiadiazoles: J. Am. Chem. Soc., 77, 5359 (1955). In the presence of base, these readily lose N₂ to give alkynethiolates: Can. J. Chem., 46, 1057 (1968):
  
• More recently, this sequence has been used in the synthesis of dendrimers from 1,3,5-triacetylbenzene: J. Chem. Soc., Perkin 1, 2203 (1994).