(4-chlorophenyl)methyl 2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxylate

• ChemBase编号: 94365
• 分子式: C13H7Cl2F3N2O2
• 平均质量: 351.1080896
• 单一同位素质量: 349.98366749
• SMILES: n1c(ncc(c1C(F)(F)F)C(=O)OCc1ccc(cc1)Cl)Cl
• Canonical SMILES: Clc1ccc(cc1)COC(=O)c1cnc(nc1C(F)(F)F)Cl
• InChI: InChI=1S/C13H7Cl2F3N2O2/c14-8-3-1-7(2-4-8)6-22-11(21)9-5-19-12(15)20-10(9)13(16,17)18/h1-5H,6H2
• InChIKey: HSBJECAMXXWHKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-chlorophenyl)methyl 2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxylate
• IUPAC传统名: (4-chlorophenyl)methyl 2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxylate
• 别名: 4-Chlorobenzyl-2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxylate 97%

登记号

• CAS号: 175137-30-1
• MDL号: MFCD00068150
• PubChem SID: 162081019
• PubChem CID: 2736469

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.5539794
• LogD (pH = 7.4): 4.5539794
• Log P: 4.5539794
• 摩尔折射率: 75.2653 cm^3
• 极化性: 27.867762 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

• 熔点: 68-70°C

安全信息

• 保存注意事项: Irritant