ethyl 4-chloro-2-(trifluoromethyl)pyrimidine-5-carboxylate

• ChemBase编号: 8389
• 分子式: C8H6ClF3N2O2
• 平均质量: 254.5936496
• 单一同位素质量: 254.00698978
• SMILES: c1nc(nc(c1C(=O)OCC)Cl)C(F)(F)F
• Canonical SMILES: CCOC(=O)c1cnc(nc1Cl)C(F)(F)F
• InChI: InChI=1S/C8H6ClF3N2O2/c1-2-16-6(15)4-3-13-7(8(10,11)12)14-5(4)9/h3H,2H2,1H3
• InChIKey: DSULCDCBENGHAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-chloro-2-(trifluoromethyl)pyrimidine-5-carboxylate
• IUPAC传统名: ethyl 4-chloro-2-(trifluoromethyl)pyrimidine-5-carboxylate
• 别名: Ethyl 4-chloro-2-(trifluoromethyl)pyrimidine-5-carboxylate 97%; Ethyl 4-chloro-2-(trifluoromethyl)pyrimidine-5-carboxylate; Ethyl 4-chloro-2-trifluoromethylpyrimidine-5-carboxylate

登记号

• CAS号: 720-01-4
• MDL号: MFCD00173897
• PubChem SID: 160971696
• PubChem CID: 2737166

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.882273
• LogD (pH = 7.4): 2.882273
• Log P: 2.882273
• 摩尔折射率: 50.9969 cm^3
• 极化性: 18.381706 Å^3
• 极化表面积: 52.08 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: 41-42°C
• 沸点: 95°C/0.3mm

安全信息

• 保存注意事项: Irritant
• TSCA收录: false

产品相关信息

• 纯度: 95+%; 97%