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2-羟基-3-甲基苯乙酮 | 699-91-2

2-羟基-3-甲基苯乙酮
2-Acetyl-6-methylphenol
699-91-2
C9H10O2
150.1745
如需查看该化合物的详细结构式,mol文件,smile,InChi 请点击:2-羟基-3-甲基苯乙酮结构式
2-羟基-3-甲基苯乙酮MOL
240437
名称和标识符
MDL MFCD07425673
InChIKey GUGXENROMIJRPN-UHFFFAOYSA-N
Inchi 1S/C9H10O2/c1-6-4-3-5-8(7(2)10)9(6)11/h3-5,11H,1-2H3
SMILES O([H])C1=C(C([H])([H])[H])C([H])=C([H])C([H])=C1C(C([H])([H])[H])=O
别名信息
- 中文别名 -
  • 2-羟基-3-甲基苯乙酮
  • 1-(2-羟基-3-甲基-苯基)-乙酮
  • 2-乙酰基-6-甲基苯酚
  • 1-(2-羟基-3-甲基苯)乙酮
- 英文别名 -
  • 1-(2-Hydroxy-3-methylphenyl)ethanone
  • NSC 46633
  • 1-(2-hydroxy-3-methylphenyl)-1-ethanone
  • 1-(2-Hydroxy-3-methylphenyl)-ethanon
  • 1-(2-Hydroxy-3-methyl-phenyl)-ethanone
  • 2-acetyl-6-methylphenol
  • 2-hydroxy-3-methyl acetophenone
  • 2'-hydroxy-3'-methylacetophenone
  • AC1L656R
  • AC1Q5ENY
  • acetylsalicyl acid
  • SureCN2051695
  • 2-Hydroxy-3-methylacetophenone
  • Ethanone, 1-(2-hydroxy-3-methylphenyl)-
  • 1-(2-hydroxy-3-methylphenyl)ethan-1-one
  • NSC46633
  • Acetophenone, 2'-hydroxy-3'-methyl-
  • GUGXENROMIJRPN-UHFFFAOYSA-N
  • Acetophenone, 2-hydroxy-3-methyl-
  • 1-acetyl-2-hydroxy-3-methylbenzene
  • CS-0139733
  • NSC-46633
  • 2-Acetyl-6-methylphenol
  • AS-19712
  • AB90350
  • SY102951
  • BB 0257736
  • EN300-108738
  • Ethanone, 1-?(2-?hydroxy-?3-?methylphenyl)?-
  • 2'-Hydroxy-3'-methylacetophenone
  • I11047
  • VB393C7SKG
  • 2 inverted exclamation mark -Hydroxy-3 inverted exclamation mark -methylacetophenone
  • 1-(2-hydroxy-3-methylphenyl)ethanone
  • SCHEMBL2051695
  • AMY28371
  • 699-91-2
  • DTXSID30286597
  • MFCD07425673
  • FT-0687072
  • AKOS002273089
物化性质
实验特性
LogP 1.90320
PSA 37.3
沸点 238 ºC
闪点 97 ºC
密度 1.106
计算特性
精确分子量 150.0681
氢键供体数量 1
氢键受体数量 2
可旋转化学键数量 1
同位素质量 150.068079557g/mol
重原子数量 11
复杂度 154
同位素原子数量 0
确定原子立构中心数量 0
不确定原子立构中心数量 0
确定化学键立构中心数量 0
不确定化学键立构中心数量 0
共价键单元数量 1
疏水参数计算参考值(XlogP) 2.2
拓扑分子极性表面积 37.3
合成路线

合成路线:2 步

反应条件:
参考文献:
Solvent free synthesis of p-hydroxyacetophenone in a situ using eco-friendly catalyst in Fries rearrangement
Chouke, Prashant B.; et al, Journal of Chemical and Pharmaceutical Research, 2015, 7(9), 727-731

合成路线:1 步

反应条件:
参考文献:
Electrophotocatalytic C-H Heterofunctionalization of Arenes
By Huang, He and Lambert, Tristan H., Angewandte Chemie, 2021, 60(20), 11163-11167

合成路线:1 步

反应条件:
参考文献:
Investigation on the substitution effects of the flavonoids as potent anticancer agents: a structure-activity relationships study
Wang, Xiao-Bing; et al, Medicinal Chemistry Research, 2012, 21(8), 1833-1849

合成路线:1 步

反应条件:
参考文献:
Solvent free synthesis of p-hydroxyacetophenone in a situ using eco-friendly catalyst in Fries rearrangement
Chouke, Prashant B.; et al, Journal of Chemical and Pharmaceutical Research, 2015, 7(9), 727-731

合成路线:2 步

反应条件:
参考文献:
Investigation on the substitution effects of the flavonoids as potent anticancer agents: a structure-activity relationships study
Wang, Xiao-Bing; et al, Medicinal Chemistry Research, 2012, 21(8), 1833-1849

合成路线:1 步

反应条件:
参考文献:
Photoreactions of substituted o-cresyl acylates in cyclohexane and in polyethylene films. The influences of intra- and inter-molecular 'crowding' effects
Chen, Yu-Zhe; et al, Photochemical & Photobiological Sciences, 2009, 8(7), 916-925

合成路线:2 步

反应条件:
参考文献:
Photoreactions of substituted o-cresyl acylates in cyclohexane and in polyethylene films. The influences of intra- and inter-molecular 'crowding' effects
Chen, Yu-Zhe; et al, Photochemical & Photobiological Sciences, 2009, 8(7), 916-925

合成路线:1 步

反应条件:
参考文献:
The photo-Fries rearrangement in the presence of potassium carbonate. A convenient synthesis of ortho-hydroxyacetophenones
Garcia, Hermenegildo; et al, Synthesis, 1985, (9), 901-2
相关文献
专业数据库参考
PubChemId 240437
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