84907-55-1 (1,2-二(4'-甲酰基苯基)乙炔,2PE)

CAS号:
84907-55-1
中文名称:
1,2-二(4'-甲酰基苯基)乙炔
英文名称:
2PE
分子式:
C16H10O2
分子量:
234.249404430389

1,2-二(4'-甲酰基苯基)乙炔(84907-55-1)名称与标识符

名称

中文别名:
1,2-二(4'-甲酰基苯基)乙炔;1,2-二(4’-甲酰基苯基)乙炔;
英文别名:
Benzaldehyde, 4,4'-(1,2-ethynediyl)bis-;4-[2-(4-formylphenyl)ethynyl]benzaldehyde;4,4'-(Ethyne-1,2-diyl)dibenzaldehyde;1,2-Bis(4-formylphenyl)ethyne;SY129677;4,4 inverted exclamation mark -(Ethyne-1,2-diyl)dibenzaldehyde;2PE;4,4′-(1,2-Ethynediyl)bis[benzaldehyde] (ACI);Benzaldehyde, 4,4′-ethynylenedi- (6CI);4,4′-(Ethyne-1,2-diyl)dibenzaldehyde;Bis(4-formylphenyl)acetylene;Bis(4-formylphenyl)ethyne;YSZC237;bis(4-formylphenyl)-acetylene;AC1856;84907-55-1;SCHEMBL8384841;DB-088044;MFCD01573051;CS-0110728;DTXSID80556858;CS-12669;AKOS032945346;

标识符

MDL:
MFCD01573051
InChIKey:
IZJKYSQCRNPJHX-UHFFFAOYSA-N
Inchi:
1S/C16H10O2/c17-11-15-7-3-13(4-8-15)1-2-14-5-9-16(12-18)10-6-14/h3-12H
SMILES:
O=CC1C=CC(C#CC2C=CC(C=O)=CC=2)=CC=1

1,2-二(4'-甲酰基苯基)乙炔(84907-55-1)物化性质

计算特性

  • 精确分子量 : 234.068079557g/mol
  • 氢键供体数量 : 0
  • 氢键受体数量 : 2
  • 可旋转化学键数量 : 4
  • 同位素质量 : 234.068079557g/mol
  • 重原子数量 : 18
  • 复杂度 : 312
  • 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) : 2.9
  • 拓扑分子极性表面积 : 34.1

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1,2-二(4'-甲酰基苯基)乙炔(84907-55-1)合成路线

合成路线:1 步
反应条件:
参考文献:
Highly Active Multidentate Ligand-Based Alkyne Metathesis Catalysts
Du, Ya; Yang, Haishen; Zhu, Chengpu; Ortiz, Michael; Okochi, Kenji D.; et al, Chemistry - A European Journal, 2016, 22(23), 7959-7963
合成路线:1 步
反应条件:
参考文献:
Synthesis of Symmetrical and Unsymmetrical Diarylalkynes from Propiolic Acid Using Palladium-Catalyzed Decarboxylative Coupling
Park, Kyungho; Bae, Goun; Moon, Jeongju; Choe, Jaehoon; Song, Kwang Ho; et al, Journal of Organic Chemistry, 2010, 75(18), 6244-6251
合成路线:1 步
反应条件:
参考文献:
Highly active alkyne metathesis catalysts operating under open air condition
Ge, Yanqing; Huang, Shaofeng ; Hu, Yiming ; Zhang, Lei; He, Ling; et al, Nature Communications, 2021, 12(1),
合成路线:1 步
反应条件:
参考文献:
Multidentate Triphenolsilane-Based Alkyne Metathesis Catalysts
Yang, Haishen; Liu, Zhenning; Zhang, Wei, Advanced Synthesis & Catalysis, 2013, 355(5), 885-890
合成路线:1 步
反应条件:
参考文献:
Alkyne Metathesis with d2 Re(V) Alkylidyne Complexes Supported by Phosphino-Phenolates: Ligand Effect on Catalytic Activity and Applications in Ring-Closing Alkyne Metathesis
Cui, Mingxu; Sung, Herman H. Y.; Williams, Ian D.; Jia, Guochen, Journal of the American Chemical Society, 2022, 144(14), 6349-6360
合成路线:1 步
反应条件:
参考文献:
Robust Alkyne Metathesis Catalyzed by Air Stable d2 Re(V) Alkylidyne Complexes
Cui, Mingxu; Bai, Wei ; Sung, Herman H. Y.; Williams, Ian D.; Jia, Guochen, Journal of the American Chemical Society, 2020, 142(31), 13339-13344
合成路线:1 步
反应条件:
参考文献:
High-throughput discovery of organic cages and catenanes using computational screening fused with robotic synthesis
Greenaway, R. L.; Santolini, V.; Bennison, M. J.; Alston, B. M.; Pugh, C. J.; et al, Nature Communications, 2018, 9(1), 1-11
合成路线:1 步
反应条件:
参考文献:
Interacting networks of purely organic spin-1/2 dimers
Borozdina, Yulia B.; Mostovich, Evgeny; Enkelmann, Volker; Wolf, Bernd; Cong, Pham T.; et al, Journal of Materials Chemistry C: Materials for Optical and Electronic Devices, 2014, 2(32), 6618-6629
合成路线:1 步
反应条件:
参考文献:
Synchronized Offset Stacking: A Concept for Growing Large-Domain and Highly Crystalline 2D Covalent Organic Frameworks
Auras, Florian ; Ascherl, Laura; Hakimioun, Amir H.; Margraf, Johannes T.; Hanusch, Fabian C.; et al, Journal of the American Chemical Society, 2016, 138(51), 16703-16710
合成路线:1 步
反应条件:
参考文献:
Efficient synthesis of diaryl ethynes via palladium-catalyzed coupling of calcium carbide with aryl iodides
Wacharasindhu, Sumrit; Chuentragool, Padon; Vongnam, Kanika; Rashatasakhon, Paitoon; Sukwattanasinitt, Mongkol, Asahi Garasu Zaidan Josei Kenkyu Seika Hokoku, 2013, 1, 1-10
合成路线:1 步
反应条件:
参考文献:
Calcium carbide as a cost-effective starting material for symmetrical diarylethynes via Pd-catalyzed coupling reaction
Chuentragool, Padon; Vongnam, Kunnigar; Rashatasakhon, Paitoon; Sukwattanasinitt, Mongkol; Wacharasindhu, Sumrit, Tetrahedron, 2011, 67(42), 8177-8182
合成路线:1 步
反应条件:
参考文献:
Highly Active Trialkoxymolybdenum(VI) Alkylidyne Catalysts Synthesized by a Reductive Recycle Strategy
Zhang, Wei; Kraft, Stefan; Moore, Jeffrey S., Journal of the American Chemical Society, 2004, 126(1), 329-335
合成路线:1 步
反应条件:
参考文献:
Highly Active Multidentate Alkyne Metathesis Catalysts: Ligand-Activity Relationship and Their Applications in Efficient Synthesis of Porphyrin-Based Aryleneethynylene Polymers
Jyothish, Kuthanapillil; Wang, Qi; Zhang, Wei, Advanced Synthesis & Catalysis, 2012, 354(11-12), 2073-2078
合成路线:1 步
反应条件:
参考文献:
Expanded Cyclotetrabenzoins
Eisterhold, Andrew M.; Puangsamlee, Thamon; Otterbach, Steffen; Brase, Stefan; Weis, Patrick ; et al, Organic Letters, 2021, 23(3), 781-785
合成路线:1 步
反应条件:
参考文献:
Expanded cyclotetrabenzoins
Eisterhold, Andrew M.; Otterbach, Steffen; Brase, Stefan; Weis, Patrick; Wang, Xiqu; et al, ChemRxiv, 2020, 1, 1-4
合成路线:1 步
反应条件:
参考文献:
Introducing A Podand Motif to Alkyne Metathesis Catalyst Design: A Highly Active Multidentate Molybdenum(VI) Catalyst that Resists Alkyne Polymerization
Jyothish, Kuthanapillil; Zhang, Wei, Angewandte Chemie, 2011, 50(15), 3435-3438

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