4-Ethynylbenzonitrile

4-Ethynylbenzonitrile Structure
4-Ethynylbenzonitrile structure
Common Name 4-Ethynylbenzonitrile
CAS Number 3032-92-6 Molecular Weight 127.143
Density 1.1±0.1 g/cm3 Boiling Point 230.2±23.0 °C at 760 mmHg
Molecular Formula C9H5N Melting Point 156-160ºC(lit.)
MSDS Chinese USA Flash Point 92.9±15.1 °C
Symbol GHS07
GHS07
Signal Word Warning

Hydrogen bonding to multifunctional molecules: spectroscopic and ab initio investigation of 4-ethynylbenzonitrile-(water)(1-3) complexes.

J. Phys. Chem. A 114(32) , 8337-44, (2010)

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 incor...