ethyl N-hydroxycarbamate

• ChemBase编号: 92468
• 分子式: C3H7NO3
• 平均质量: 105.09258
• 单一同位素质量: 105.04259309
• SMILES: ONC(=O)OCC
• Canonical SMILES: CCOC(=O)NO
• InChI: InChI=1S/C3H7NO3/c1-2-7-3(5)4-6/h6H,2H2,1H3,(H,4,5)
• InChIKey: VGEWEGHHYWGXGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl N-hydroxycarbamate
• IUPAC传统名: N-hydroxyurethane
• 别名: N-羟基氨基甲酸乙酯; N-羟基尿烷; N-Carbethoxyhydroxylamine; Hydroxycarbamic acid ethyl ester; NSC 71045; NSC 83629; Ethyl N-hydroxycarbamate; N-Hydroxyurethane; N-Hydroxyurethane; Ethyl hydroxycarbamate 97%; Hydroxyurethane; NSC-71045; NSC-83629; SQ 16819; N-Hydroxy-carbamic Acid Ethyl Ester; Hydroxyurethane

登记号

• CAS号: 589-41-3
• EC号: 209-648-0
• MDL号: MFCD00002108
• Beilstein号: 1747529
• PubChem SID: 24880282; 162079166; 24847397
• PubChem CID: 11510

理论计算性质

• 里宾斯基五规则: true
• Acid pKa: 8.474469
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.05782742
• LogD (pH = 7.4): -0.09218932
• Log P: -0.057370964
• 摩尔折射率: 22.6027 cm^3
• 极化性: 8.944007 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 2

分子性质

理化性质

• 溶解度: Diethyl Ether; Dimethyl Sulfoxide; Water
• 外观: Yellow Oil
• 沸点: 113-116 °C/3 mmHg(lit.); 113-116°C/3mm
• 闪点: >110°C; 113 °C; 235.4 °F
• 折射率: 1.445; n20/D 1.445(lit.)

安全信息

• 保存注意事项: Toxic/Carcinogenic/Store at -20°C
• RTECS编号: FB1750000
• 德国WGK号: 2
• 个人保护装置: Eyeshields, Gloves; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• 保存温度: -20°C

产品相关信息

• 纯度: ≥90% (CHN)
• 级别: technical
• 运输包装: wet ice
• 线性分子式: HONHCOOCH2CH3

详细说明

Sigma Aldrich - 119474

包装
5, 25 g in glass bottle
Application
Reactant involved in:
• Synthesis of molecules used for intermolecular Sharpless aminohydroxylation reactions1
• Intermolecular ortho-C-H amidation of anilides2
• Cinchona alkaloid-catalyzed asymmetric cycloaddition3
• Allylic arylation4

Sigma Aldrich - 56620

Application
Reactant involved in:
• Synthesis of molecules used for intermolecular Sharpless aminohydroxylation reactions1
• Intermolecular ortho-C-H amidation of anilides2
• Cinchona alkaloid-catalyzed asymmetric cycloaddition3
• Allylic arylation4

Toronto Research Chemicals - H991050

Metabolite of carcinogenic Urethane (U825300).

参考文献

• Sakano, K. et al.: Free Radical Bio. Med. 33, 703 (2002).