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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
Recommended Products
Quality Level
Assay
97%
mp
156-160 °C (lit.)
functional group
nitrile
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.
Signal Word
Warning
Hazard Statements
Precautionary Statements
Hazard Classifications
Eye Irrit. 2 - Skin Irrit. 2 - STOT SE 3
Target Organs
Respiratory system
Storage Class Code
11 - Combustible Solids
WGK
WGK 3
Flash Point(F)
Not applicable
Flash Point(C)
Not applicable
Personal Protective Equipment
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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