4-chloro-6-methyl-2-phenyl-5-[3-(trifluoromethyl)phenoxy]pyrimidine

• ChemBase编号: 96738
• 分子式: C18H12ClF3N2O
• 平均质量: 364.7488896
• 单一同位素质量: 364.05902535
• SMILES: n1c(nc(c(c1Cl)Oc1cc(ccc1)C(F)(F)F)C)c1ccccc1
• Canonical SMILES: Cc1nc(nc(c1Oc1cccc(c1)C(F)(F)F)Cl)c1ccccc1
• InChI: InChI=1S/C18H12ClF3N2O/c1-11-15(25-14-9-5-8-13(10-14)18(20,21)22)16(19)24-17(23-11)12-6-3-2-4-7-12/h2-10H,1H3
• InChIKey: ITLZHFLHNDQKTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-6-methyl-2-phenyl-5-[3-(trifluoromethyl)phenoxy]pyrimidine
• IUPAC传统名: 4-chloro-6-methyl-2-phenyl-5-[3-(trifluoromethyl)phenoxy]pyrimidine
• 别名: 4-Chloro-6-methyl-2-phenyl-5-[3-(trifluoromethyl)phenoxy]pyrimidine

登记号

• MDL号: MFCD00833315
• PubChem SID: 162083387
• PubChem CID: 2782010

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.790017
• LogD (pH = 7.4): 5.7901917
• Log P: 5.7901936
• 摩尔折射率: 100.8055 cm^3
• 极化性: 33.885025 Å^3
• 极化表面积: 35.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 95-96°C

安全信息

• 保存注意事项: Harmful