Geometry & MOs

Info

ID:	373049
PubChem CID:	131309085
Reduced:	OSN2C12H14 (1)
Stoich.:	ABC2D12E14 (1)
Weight, g/mol:	298.97125
ΔH_f, kcal/mol:	8.63
Dipole, Da:	3.72
IP(EA), eV:	-8.33(-0.28)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[2-(3-bromopropanoyl)-3-(chloromethyl)phenyl]acetonitrile

Drug info:

PubChemData

Smile

CC1=C(C=CC2=C1C(CCS2)(C#N)N)OC

DOS

IR

Vibrations