Geometry & MOs

Info

ID:	371618
PubChem CID:	131269102
Reduced:	NSCl3H4O4C7 (1)
Stoich.:	ABC3D4E4F7 (1)
Weight, g/mol:	284.00481
ΔH_f, kcal/mol:	-78.5
Dipole, Da:	4.74
IP(EA), eV:	-10.4(-2.13)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 2-(bromomethyl)-4-propanoylbenzoate

Drug info:

PubChemData

Smile

C1=C(C=C(C(=C1[N+](=O)[O-])Cl)Cl)CS(=O)(=O)Cl

DOS

IR

Vibrations