2-(3,4-dimethylphenyl)-6-methylquinoline-4-carbonyl chloride

• ChemBase编号: 56382
• 分子式: C19H16ClNO
• 平均质量: 309.78944
• 单一同位素质量: 309.09204182
• SMILES: c1(c2c(nc(c1)c1cc(c(cc1)C)C)ccc(c2)C)C(=O)Cl
• Canonical SMILES: Cc1ccc2c(c1)c(cc(n2)c1ccc(c(c1)C)C)C(=O)Cl
• InChI: InChI=1S/C19H16ClNO/c1-11-4-7-17-15(8-11)16(19(20)22)10-18(21-17)14-6-5-12(2)13(3)9-14/h4-10H,1-3H3
• InChIKey: RBJYJDGGCQOJFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dimethylphenyl)-6-methylquinoline-4-carbonyl chloride
• IUPAC传统名: 2-(3,4-dimethylphenyl)-6-methylquinoline-4-carbonyl chloride
• 别名: 2-(3,4-Dimethylphenyl)-6-methylquinoline-4-carbonyl chloride

登记号

• MDL号: MFCD03421143
• PubChem SID: 162061145
• PubChem CID: 46779286

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.895111
• LogD (pH = 7.4): 5.8951526
• Log P: 5.895153
• 摩尔折射率: 90.9818 cm^3
• 极化性: 37.012753 Å^3
• 极化表面积: 29.96 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: false

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false