Geometry & MOs

Info

ID:	374355
PubChem CID:	131327387
Reduced:	ClSN3H6C9 (1)
Stoich.:	ABC3D6E9 (1)
Weight, g/mol:	284.9556
ΔH_f, kcal/mol:	85.66
Dipole, Da:	5.83
IP(EA), eV:	-9.5(-1.72)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(bromomethyl)-3-(2-chloropropanoyl)benzonitrile

Drug info:

PubChemData

Smile

CCC1=CC(=C2C(=N1)C(=NS2)C#N)Cl

DOS

IR

Vibrations