2-ETHYNYL-BENZONITRILE

CAS

40888-26-4

Catalog Number

ACM40888264

Category

Other Products

Molecular Weight

127.1427

Molecular Formula

C9H5N

MSDS COA Spec Sheet

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Specification

Synonyms

2-ETHYNYL-BENZONITRILE;Benzonitrile, 2-ethynyl- (9CI)

IUPAC Name

2-ethynylbenzonitrile

Canonical SMILES

C#CC1=CC=CC=C1C#N

InChI Key

LZSDQLUEGYXDCW-UHFFFAOYSA-N

Boiling Point

246.75ºC at 760 mmHg

Flash Point

103.017ºC

Density

1.081g/cm³

Exact Mass

127.04200

H-Bond Acceptor

H-Bond Donor

Upstream Synthesis Route 1

2074-87-5
536-74-3

40888-26-4
3032-92-6
171290-53-2

Reference: [1] Physical Chemistry Chemical Physics, 2010, vol. 12, # 31, p. 8737 - 8749

Downstream Synthesis Route 1

40888-26-4

38379-21-4

Reference: [1]Varela-Fernández, Alejandro; Varela, Jesús A.; Saá, Carlos
[Synthesis, 2012, vol. 44, # 21, p. 3285 - 3295]
[2]Aronica, Laura Antonella; Albano, Gianluigi; Giannotti, Luca; Meucci, Elisa
[European Journal of Organic Chemistry, 2017, vol. 2017, # 5, p. 955 - 963]
[3]Varela-Fernandez, Alejandro; Varela, Jesus A.; Saa, Carlos
[Advanced Synthesis and Catalysis, 2011, vol. 353, # 11-12, p. 1933 - 1937]
[4]Song, Liangliang; Tian, Guilong; Van Meervelt, Luc; Van Der Eycken, Erik V.
[Organic Letters, 2020, vol. 22, # 16, p. 6537 - 6542]
[5]Tian, Guilong; Song, Liangliang; Li, Zhenghua; Robeyns, Koen; Van Meervelt, Luc; Van Der Eycken, Erik V.
[Organic Letters, 2020, vol. 22, # 21, p. 8441 - 8445]

Downstream Synthesis Route 2

40888-26-4
79887-16-4

252980-18-0

Reference: [1]Schipper, Derek J.; Moh, Lionel C. H.; Mueller, Peter; Swager, Timothy M.
[Angewandte Chemie - International Edition, 2014, vol. 53, # 23, p. 5847 - 5851][Angew. Chem., 2014, vol. 53, # 23, p. 5604 - 5608,5]

* For details of the synthesis route, please refer to the original source to ensure accuracy.

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