Geometry & MOs

Info

ID:	373113
PubChem CID:	131310147
Reduced:	NOC6H8 (2)
Stoich.:	ABC6D8 (2)
Weight, g/mol:	298.97125
ΔH_f, kcal/mol:	-80.51
Dipole, Da:	4.63
IP(EA), eV:	-9.63(-0.42)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[4-(3-bromopropanoyl)-3-(chloromethyl)phenyl]acetonitrile

Drug info:

PubChemData

Smile

C1CC2=C(C=CC=C2[C@](C1)(CO)N)C(=O)N

DOS

IR

Vibrations