Geometry & MOs

Info

ID:	374219
PubChem CID:	131325568
Reduced:	BrNO2F3H7C9 (1)
Stoich.:	ABC2D3E7F9 (1)
Weight, g/mol:	296.96123
ΔH_f, kcal/mol:	-146.28
Dipole, Da:	7.74
IP(EA), eV:	-10.56(-1.79)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(bromomethyl)-1-methyl-5-nitro-3-(trifluoromethyl)benzene

Drug info:

PubChemData

Smile

CC1=C(C(=C(C=C1)[N+](=O)[O-])C(F)(F)F)CBr

DOS

IR

Vibrations