2-chloro-1-(2,2,4-trimethyl-1,2-dihydroquinolin-1-yl)ethan-1-one

• ChemBase编号: 30006
• 分子式: C14H16ClNO
• 平均质量: 249.73594
• 单一同位素质量: 249.09204182
• SMILES: N1(C(C=C(c2c1cccc2)C)(C)C)C(=O)CCl
• Canonical SMILES: ClCC(=O)N1c2ccccc2C(=CC1(C)C)C
• InChI: InChI=1S/C14H16ClNO/c1-10-8-14(2,3)16(13(17)9-15)12-7-5-4-6-11(10)12/h4-8H,9H2,1-3H3
• InChIKey: BBTOCXSDAYZGJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-1-(2,2,4-trimethyl-1,2-dihydroquinolin-1-yl)ethan-1-one
• IUPAC传统名: 2-chloro-1-(2,2,4-trimethylquinolin-1-yl)ethanone
• 别名: 2-Chloro-1-(2,2,4-trimethyl-2H-quinolin-1-yl)-ethanone; 2-chloro-1-(2,2,4-trimethylquinolin-1(2H)-yl)ethanone

登记号

• MDL号: MFCD00526442
• PubChem SID: 160993313
• PubChem CID: 834650

理论计算性质

• Acid pKa: 16.706783
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.9700553
• LogD (pH = 7.4): 2.9700553
• Log P: 2.9700553
• 摩尔折射率: 71.0023 cm^3
• 极化性: 27.173002 Å^3
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false