2-(chloromethyl)-6-fluoro-1,4-dihydroquinolin-4-one

• ChemBase编号: 308053
• 分子式: C10H7ClFNO
• 平均质量: 211.6200832
• 单一同位素质量: 211.02001975
• SMILES: c12c(=O)cc([nH]c1ccc(c2)F)CCl
• Canonical SMILES: ClCc1cc(=O)c2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C10H7ClFNO/c11-5-7-4-10(14)8-3-6(12)1-2-9(8)13-7/h1-4H,5H2,(H,13,14)
• InChIKey: WOUTVCQBWINSSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(chloromethyl)-6-fluoro-1,4-dihydroquinolin-4-one
• IUPAC传统名: 2-(chloromethyl)-6-fluoro-1H-quinolin-4-one
• 别名: 2-(chloromethyl)-6-fluoro-4(1H)-quinolinone

登记号

• CAS号: 946712-15-8
• MDL号: MFCD11053907

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6023545
• LogD (pH = 7.4): 2.599855
• Log P: 2.6023865
• 摩尔折射率: 55.6489 cm^3
• 极化性: 19.471848 Å^3
• 极化表面积: 29.1 Å^2