954-16-5 (2,4,6-三甲基苯甲酮,2,4,6-Trimethylbenzophenone)

CAS号:
954-16-5
中文名称:
2,4,6-三甲基苯甲酮
英文名称:
2,4,6-Trimethylbenzophenone
分子式:
C16H16O
分子量:
224.297644615173

2,4,6-三甲基苯甲酮(954-16-5)名称与标识符

名称

中文别名:
2,4,6-三甲基苯甲酮;2,4,6-三甲基二苯甲酮;2,4,6-三甲基苯甲酮-大量;苯基(2,4,6-三甲基苯基)甲酮;
英文别名:
Mesityl(phenyl)methanone;2-Benzoylmesitylene;Mesityl phenyl ketone;Methanone, phenyl(2,4,6-trimethylphenyl)-;2,4,6-Trimethylbenzophenone;phenyl-(2,4,6-trimethylphenyl)methanone;2,4,6-trimethyl-benzophenone;Benzophenone,2,4,6-trimethyl;Benzoylmesitylene;Ketone,mesityl phenyl;Mesitylene,2-benzoyl;Mesitylphenylketon;phenyl mesityl ketone;Ketone, mesityl phenyl;Benzophenone, 2,4,6-trimethyl-;Mesitylene, 2-benzoyl-;MLS002639152;HPAFOABSQZMTHE-UHFFFAOYSA-N;Q63408707;Benzoylmesitylen;2,6-Trimethylbenzophenone;Mesityl(phenyl)methanone #;Benzophenone,4,6-trimethyl-;Benzophenone, 2,4,6-trimethyl- (6CI, 7CI, 8CI);Phenyl(2,4,6-trimethylphenyl)methanone (ACI);NSC 26923;Phenyl 2,4,6-trimethylphenyl ketone;

标识符

MDL:
MFCD02685558
InChIKey:
HPAFOABSQZMTHE-UHFFFAOYSA-N
Inchi:
1S/C16H16O/c1-11-9-12(2)15(13(3)10-11)16(17)14-7-5-4-6-8-14/h4-10H,1-3H3
SMILES:
O=C(C1C(C)=CC(C)=CC=1C)C1C=CC=CC=1

2,4,6-三甲基苯甲酮(954-16-5)物化性质

实验特性

  • LogP : 3.84280
  • PSA : 17.07000
  • 折射率 : 1.565
  • 沸点 : 315℃ at 760 mmHg
  • 熔点 : 35 - 36 C
  • 闪点 : 131.2 °C
  • 颜色与性状 : 透明至黄色 半-固体
  • 密度 : 1.036

计算特性

  • 精确分子量 : 224.12000
  • 氢键供体数量 : 0
  • 氢键受体数量 : 1
  • 可旋转化学键数量 : 2
  • 同位素质量 : 224.12
  • 重原子数量 : 17
  • 复杂度 : 253
  • 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) : 4.4
  • 互变异构体数量 : 15
  • 表面电荷 : 0
  • 拓扑分子极性表面积 : 17.1

2,4,6-三甲基苯甲酮(954-16-5)安全信息

2,4,6-三甲基苯甲酮(954-16-5)合成路线

合成路线:1 步
反应条件:
参考文献:
An efficient Fe2O3/HY catalyst for Friedel-Crafts acylation of m-xylene with benzoyl chloride
Mu, Manman; Chen, Ligong; Liu, Yunlong; Fang, Wangwang; Li, Yang, RSC Advances, 2014, 4(70), 36951-36958
合成路线:1 步
反应条件:
参考文献:
Acylation of aromatic compounds
, France, , ,
合成路线:1 步
反应条件:
参考文献:
Iodine Promoted Conversion of Esters to Nitriles and Ketones under Metal-Free Conditions
Xiao, Jing ; Guo, Fengzhe; Li, Yinfeng; Li, Fangshao; Li, Qiang ; et al, Journal of Organic Chemistry, 2021, 86(2), 2028-2035
合成路线:1 步
反应条件:
参考文献:
The Friedel-Crafts acylation of aromatic compounds with carboxylic acids by the combined use of perfluoroalkanoic anhydride and bismuth or scandium triflate
Matsushita, Yoh-Ichi; Sugamoto, Kazuhiro; Matsui, Takanao, Tetrahedron Letters, 2004, 45(24), 4723-4727
合成路线:1 步
反应条件:
参考文献:
Sterically Hindered Ketones via Palladium-Catalyzed Suzuki-Miyaura Cross-Coupling of Amides by N-C(O) Activation
Liu, Chengwei ; Lalancette, Roger ; Szostak, Roman; Szostak, Michal, Organic Letters, 2019, 21(19), 7976-7981
合成路线:1 步
反应条件:
参考文献:
Catalytic Friedel-Crafts acylation: magnetic nanopowder CuFe2O4 as an efficient and magnetically separable catalyst
Parella, Ramarao; Naveen; Kumar, Amit; Babu, Srinivasarao Arulananda, Tetrahedron Letters, 2013, 54(13), 1738-1742
合成路线:1 步
反应条件:
参考文献:
A novel sol-gel synthesized catalyst for Friedel-Crafts benzoylation reaction under solvent-free conditions
Gawande, M. B.; Deshpande, S. S.; Sonavane, S. U.; Jayaram, R. V., Journal of Molecular Catalysis A: Chemical, 2005, 241(1-2), 151-155
合成路线:1 步
反应条件:
参考文献:
Hf[N(SO2C8F17)2]4-catalyzed Friedel-Crafts acylation in a fluorous biphase system
Hao, Xiuhua; Yoshida, Akihiro; Nishikido, Joji, Tetrahedron Letters, 2005, 46(15), 2697-2700
合成路线:1 步
反应条件:
参考文献:
2-(Trifluoromethylsulfonyloxy)pyridine as a reagent for ketone synthesis from carboxylic acids and aromatic hydrocarbons
Keumi, Takashi; Yoshimura, Kiichiro; Shimada, Masakazu; Kitajima, Hidehiko, Bulletin of the Chemical Society of Japan, 1988, 61(2), 455-9
合成路线:1 步
参考文献:
Electrophilic aromatic substitution. 25. Carboxylic trifluoromethanesulfonic anhydrides as highly effective acylation agents. Perfluoroalkanesulfonic acid catalyzed acylation of arenes
Effenberger, Franz; Sohn, Erich; Epple, Gerhard, Chemische Berichte, 1983, 116(3), 1195-208
合成路线:1 步
反应条件:
参考文献:
Preparation of benzophenone derivatives
, China, , ,
合成路线:1 步
反应条件:
参考文献:
Phosphine-Borane Ligands Induce Chemoselective Activation and Catalytic Coupling of Acyl Chlorides at Palladium
Boudjelel, Maxime; Sadek, Omar ; Mallet-Ladeira, Sonia; Garcia-Rodeja, Yago; Sosa Carrizo, E. Daiann ; et al, ACS Catalysis, 2021, 11(7), 3822-3829
合成路线:1 步
反应条件:
参考文献:
Improvement of the Friedel-Crafts benzoylation by using bismuth trifluoromethanesulfonate in 1-butyl-3-methylimidazolium trifluoromethanesulfonate ionic liquid under microwave irradiation
HoangTran, Phuong; BichLe Do, Ngoc; NgocLe, Thach, Tetrahedron Letters, 2014, 55(1), 205-208
合成路线:1 步
反应条件:
参考文献:
6-methyl-2,4-pyrimidyl diesters. A highly efficient acylating agent for the synthesis of unsymmetrical ketones
Lee, Jae In, Bulletin of the Korean Chemical Society, 2010, 31(3), 749-752

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