1-{3-chloro-4-[(4-methyl-3-nitrophenyl)methoxy]phenyl}ethan-1-one

• ChemBase编号: 42515
• 分子式: C16H14ClNO4
• 平均质量: 319.73966
• 单一同位素质量: 319.06113561
• SMILES: c1(ccc(c(c1)Cl)OCc1ccc(c(c1)[N+](=O)[O-])C)C(=O)C
• Canonical SMILES: CC(=O)c1ccc(c(c1)Cl)OCc1ccc(c(c1)[N+](=O)[O-])C
• InChI: InChI=1S/C16H14ClNO4/c1-10-3-4-12(7-15(10)18(20)21)9-22-16-6-5-13(11(2)19)8-14(16)17/h3-8H,9H2,1-2H3
• InChIKey: FXHANCIYSSYLGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-chloro-4-[(4-methyl-3-nitrophenyl)methoxy]phenyl}ethan-1-one
• IUPAC传统名: 1-{3-chloro-4-[(4-methyl-3-nitrophenyl)methoxy]phenyl}ethanone
• 别名: 1-{3-Chloro-4-[(4-methyl-3-nitrobenzyl)oxy]-phenyl}-1-ethanone; 1-{3-chloro-4-[(4-methyl-3-nitrobenzyl)oxy]phenyl}-1-ethanone; 1-(3-Chloro-4-[(4-methyl-3-nitrobenzyl)oxy]phenyl)-1-ethanone 95%

登记号

• MDL号: MFCD06659605
• PubChem SID: 162047278
• PubChem CID: 2764473

理论计算性质

• Acid pKa: 16.142527
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.1551456
• LogD (pH = 7.4): 4.1551456
• Log P: 4.1551456
• 摩尔折射率: 84.7073 cm^3
• 极化性: 31.723866 Å^3
• 极化表面积: 72.12 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

• 熔点: 134 - 135 °C; 134-135°C

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: > 95%; >95%