Geometry & MOs

Info

ID:	225975
PubChem CID:	87246515
Reduced:	N2S2O3C12H14 (1)
Stoich.:	A2B2C3D12E14 (1)
Weight, g/mol:	256.96876
ΔH_f, kcal/mol:	-73.29
Dipole, Da:	5.04
IP(EA), eV:	-9.03(-1.32)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-bromo-3-(4-nitrophenyl)propanal

Drug info:

PubChemData

Smile

CC(C)C1=C(N=C(S1)C2=CN=CC=C2)OS(=O)(=O)C

DOS

IR

Vibrations