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

• ChemBase编号: 7848
• 分子式: C13H8ClF3N2O2
• 平均质量: 316.6630296
• 单一同位素质量: 316.02263985
• SMILES: c1(nc(c(cn1)C(=O)OCc1ccccc1)C(F)(F)F)Cl
• Canonical SMILES: Clc1ncc(c(n1)C(F)(F)F)C(=O)OCc1ccccc1
• InChI: InChI=1S/C13H8ClF3N2O2/c14-12-18-6-9(10(19-12)13(15,16)17)11(20)21-7-8-4-2-1-3-5-8/h1-6H,7H2
• InChIKey: RJHJVPJLOZDZSJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 175137-29-8
• MDL号: MFCD00068148
• PubChem SID: 160971155
• PubChem CID: 2735989

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9499347
• LogD (pH = 7.4): 3.9499347
• Log P: 3.9499347
• 摩尔折射率: 70.4605 cm^3
• 极化性: 25.881271 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: 45-47°C

安全信息

• 保存注意事项: Irritant
• TSCA收录: false

产品相关信息

• 纯度: 97%