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206539

Sigma-Aldrich

4-Ethynylbenzonitrile

97%

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About This Item

Linear Formula:
HC≡CC6H4CN
CAS Number:
Molecular Weight:
127.14
MDL number:
UNSPSC Code:
12352100
PubChem Substance ID:
NACRES:
NA.22

Quality Level

assay

97%

mp

156-160 °C (lit.)

SMILES string

C#Cc1ccc(cc1)C#N

InChI

1S/C9H5N/c1-2-8-3-5-9(7-10)6-4-8/h1,3-6H

InChI key

LAGNMUUUMQJXBF-UHFFFAOYSA-N

General description

The water complexes formed with 4-ethynylbenzonitrile (4EBzN) were studied using IR-UV double resonance spectroscopy.

pictograms

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signalword

Warning

Hazard Classifications

Eye Irrit. 2 - Skin Irrit. 2 - STOT SE 3

target_organs

Respiratory system

Storage Class

11 - Combustible Solids

wgk_germany

WGK 3

flash_point_f

Not applicable

flash_point_c

Not applicable

ppe

dust mask type N95 (US), Eyeshields, Gloves


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Surajit Maity et al.
The journal of physical chemistry. A, 114(32), 8337-8344 (2010-08-13)
The water complexes of 4-ethynylbenzonitrile (4EBzN) were investigated with IR-UV double resonance spectroscopy. Water interacts with the pi electron density of the C[triple bond]N group in 4EBzN, leading to the formation of a quasiplanar cyclic complex incorporating C-H...O and O-H...pi

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