Geometry & MOs

Info

ID:	371818
PubChem CID:	131272909
Reduced:	NOC6H7 (2)
Stoich.:	ABC6D7 (2)
Weight, g/mol:	300.95052
ΔH_f, kcal/mol:	-29.68
Dipole, Da:	2.59
IP(EA), eV:	-8.47(-0.24)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 5-bromo-2-(chloromethyl)-4-cyanobenzoate

Drug info:

PubChemData

Smile

COC1=C(C2=C(C=C1)OCCC2)C(C#N)N

DOS

IR

Vibrations