ethyl 1H-pyrazole-4-carboxylate

• ChemBase编号: 55343
• 分子式: C6H8N2O2
• 平均质量: 140.13992
• 单一同位素质量: 140.05857751
• SMILES: c1(C(=O)OCC)c[nH]nc1
• Canonical SMILES: CCOC(=O)c1c[nH]nc1
• InChI: InChI=1S/C6H8N2O2/c1-2-10-6(9)5-3-7-8-4-5/h3-4H,2H2,1H3,(H,7,8)
• InChIKey: KACZQOKEFKFNDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1H-pyrazole-4-carboxylate
• IUPAC传统名: ethyl 1H-pyrazole-4-carboxylate
• 别名: 4-吡唑甲酸乙酯; ethyl 1H-pyrazole-4-carboxylate; Ethyl 4-pyrazolecarboxylate; 4-Ethoxycarbonyl-1H-pyrazole; Ethyl 1H-Pyrazole-4-carboxylate; Ethyl 4-Pyrazolecarboxylate; 4-Pyrazolecarboxylic Acid Ethyl Ester; Ethyl 1H-pyrazole-4-carboxylate hydrochloride; 4-(Ethoxycarbonyl)-1H-pyrazole; Ethyl 1H-pyrazole-4-carboxylate 98+%; Ethyl 4-pyrazolecarboxylate

登记号

• CAS号: 37622-90-5
• MDL号: MFCD00010844; MFCD16038569
• PubChem SID: 24857940; 162060106
• PubChem CID: 142179

理论计算性质

• Acid pKa: 8.891499
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.63752764
• LogD (pH = 7.4): 0.6240345
• Log P: 0.63771474
• 摩尔折射率: 36.5193 cm^3
• 极化性: 13.462251 Å^3
• 极化表面积: 54.98 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 71 - 73°C; 78-80 °C(lit.); 78-80°C
• 沸点: 138-140 °C/3 mmHg(lit.); 138-140°C/3mm
• 疏水性(logP): 1.147

安全信息

• 保存注意事项: IRRITANT; Irritant
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26-37/39
• TSCA收录: false
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: 95%; 98%; 99%
• Empirical Formula (Hill Notation): C6H8N2O2

详细说明

Sigma Aldrich - 300780

Application
铜-二胺催化的 N-芳基化反应中使用的原料。1
包装
500 mg in glass bottle

Toronto Research Chemicals - P842560

Used for the synthesis of isoxazole-4-carboxylic acid derivatives and isoxazole-3,5-dicarboxamides as herbicides.

参考文献

• Pietruszko, R., et al.: Biochem. Pharmacol., 24,1603 (1975)