ethyl 2,4-bis(trifluoromethyl)pyrimidine-5-carboxylate

• ChemBase编号: 38371
• 分子式: C9H6F6N2O2
• 平均质量: 288.1465592
• 单一同位素质量: 288.03334676
• SMILES: c1(nc(c(cn1)C(=O)OCC)C(F)(F)F)C(F)(F)F
• Canonical SMILES: CCOC(=O)c1cnc(nc1C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C9H6F6N2O2/c1-2-19-6(18)4-3-16-7(9(13,14)15)17-5(4)8(10,11)12/h3H,2H2,1H3
• InChIKey: SRFVAGSJHJMMME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2,4-bis(trifluoromethyl)pyrimidine-5-carboxylate
• IUPAC传统名: ethyl 2,4-bis(trifluoromethyl)pyrimidine-5-carboxylate
• 别名: 2,4-Bis-(trifluoromethyl)pyrimidine-5-carboxylic acid ethyl ester; 2,4-Bis(trifluoromethyl)-5-(ethoxycarbonyl)pyrimidine; Ethyl 2,4-bis(trifluoromethyl)pyrimidine-5-carboxylate

登记号

• CAS号: 188781-15-9
• MDL号: MFCD07367385
• PubChem SID: 161001678
• PubChem CID: 10493558

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.290122
• LogD (pH = 7.4): 3.290122
• Log P: 3.290122
• 摩尔折射率: 50.7325 cm^3
• 极化性: 18.04104 Å^3
• 极化表面积: 52.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 沸点: 73-75°C/1mm

安全信息

• 保存注意事项: Harmful/Flammable; IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 97%