Geometry & MOs

Info

ID:	407025
PubChem CID:	135079156
Reduced:	O2N4H6C9 (1)
Stoich.:	A2B4C6D9 (1)
Weight, g/mol:	340.95105
ΔH_f, kcal/mol:	88.34
Dipole, Da:	1.5
IP(EA), eV:	-9.77(-2.12)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 2-bromo-3-nitro-5-(trifluoromethyl)benzoate

Drug info:

PubChemData

Smile

C1=CC(=C(C=C1[N+](=O)[O-])NCC#N)C#N

DOS

IR

Vibrations