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

• ChemBase编号: 94649
• 分子式: C10H8ClF3N2O2
• 平均质量: 280.6309296
• 单一同位素质量: 280.02263985
• SMILES: n1c(c(cnc1Cl)C(=O)OCC1CC1)C(F)(F)F
• Canonical SMILES: Clc1ncc(c(n1)C(F)(F)F)C(=O)OCC1CC1
• InChI: InChI=1S/C10H8ClF3N2O2/c11-9-15-3-6(7(16-9)10(12,13)14)8(17)18-4-5-1-2-5/h3,5H,1-2,4H2
• InChIKey: VAQJVLCEIMTYHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: cyclopropylmethyl 2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxylate
• IUPAC传统名: cyclopropylmethyl 2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxylate
• 别名: 2-Chloro-5-[(cyclopropylmethoxy)carbonyl]-4-(trifluoromethyl)pyrimidine; Cyclopropylmethyl 2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxylate 97%; cyclopropylmethyl 2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxylate

登记号

• CAS号: 175137-31-2
• MDL号: MFCD00068151
• PubChem SID: 162081303
• PubChem CID: 2736744

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.006039
• LogD (pH = 7.4): 3.006039
• Log P: 3.006039
• 摩尔折射率: 57.7899 cm^3
• 极化性: 21.29207 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: 108-110°C/0.5mm

安全信息

• 保存注意事项: Irritant

产品相关信息

• 纯度: 97%