ethyl 5-(trifluoromethyl)-1H-pyrazole-4-carboxylate

• ChemBase编号: 9817
• 分子式: C7H7F3N2O2
• 平均质量: 208.1378896
• 单一同位素质量: 208.04596213
• SMILES: c1c(c([nH]n1)C(F)(F)F)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cn[nH]c1C(F)(F)F
• InChI: InChI=1S/C7H7F3N2O2/c1-2-14-6(13)4-3-11-12-5(4)7(8,9)10/h3H,2H2,1H3,(H,11,12)
• InChIKey: VYXIHSAEOXPAEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-(trifluoromethyl)-1H-pyrazole-4-carboxylate; ethyl 3-(trifluoromethyl)-1H-pyrazole-4-carboxylate
• IUPAC传统名: ethyl 3-(trifluoromethyl)-2H-pyrazole-4-carboxylate; ethyl 3-(trifluoromethyl)-1H-pyrazole-4-carboxylate
• 别名: 3-(三氟甲基)吡唑-4-甲酸乙酯; 3-三氟甲基-1H-吡唑-4-羧酸乙酯; Ethyl 5-(trifluoromethyl)-1H-pyrazole-4-carboxylate; 4-(Ethoxycarbonyl)-5-trifluoromethyl-1H-pyrazole; ethyl 3-(trifluoromethyl)-1H-pyrazole-4-carboxylate; Ethyl 3- (trifluoromethyl)-1H-pyrazole-4-carboxylate; 3-(Trifluoromethyl)pyrazole-4-carboxylic Acid Ethyl Ester; 3-Trifluoromethyl-1H-pyrazole-4-carboxylic Acid Ethyl Ester; Ethyl 3-Trifluoromethyl-1H-pyrazole-4-carboxylate; Ethyl 3-Trifluoromethylpyrazole-4-carboxylate; Ethyl 3-(Trifluoromethyl)pyrazole-4-carboxylate; Ethyl 3-(trifluoromethyl)-1H-pyrazole-4-carboxylate 97%; Ethyl 3-trifluoromethyl-1H-pyrazole-4-carboxylate

登记号

• CAS号: 155377-19-8
• MDL号: MFCD00052083; MFCD03407995
• PubChem SID: 160973124; 24885663
• PubChem CID: 596095

理论计算性质

• Acid pKa: 8.406326
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9008789
• LogD (pH = 7.4): 1.8609098
• Log P: 1.9014136
• 摩尔折射率: 42.121 cm^3
• 极化性: 14.954017 Å^3
• 极化表面积: 54.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 142 - 144 °C; 142-144°C; 142-146°C; 144-148 °C; 145-148°C; 145-148°C; 147 - 148°C
• 疏水性(logP): 2.066

安全信息

• 保存注意事项: 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
• TSCA收录: false; 否
• 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%; 95%; 97%
• Empirical Formula (Hill Notation): C7H7F3N2O2

详细说明

Sigma Aldrich - 681873

包装
1, 5 g in glass bottle