4-methylphenyl 2-chloropyridine-4-carboxylate

• ChemBase编号: 86852
• 分子式: C13H10ClNO2
• 平均质量: 247.677
• 单一同位素质量: 247.04000625
• SMILES: O(c1ccc(cc1)C)C(=O)c1cc(ncc1)Cl
• Canonical SMILES: Cc1ccc(cc1)OC(=O)c1ccnc(c1)Cl
• InChI: InChI=1S/C13H10ClNO2/c1-9-2-4-11(5-3-9)17-13(16)10-6-7-15-12(14)8-10/h2-8H,1H3
• InChIKey: KTYMUWAYXNZRGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methylphenyl 2-chloropyridine-4-carboxylate
• IUPAC传统名: 4-methylphenyl 2-chloropyridine-4-carboxylate
• 别名: 4-methylphenyl 2-chloroisonicotinate

登记号

• MDL号: MFCD00833289
• PubChem SID: 162073968
• PubChem CID: 2800459

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.7546518
• LogD (pH = 7.4): 3.754652
• Log P: 3.754652
• 摩尔折射率: 66.6113 cm^3
• 极化性: 25.287565 Å^3
• 极化表面积: 39.19 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true