Geometry & MOs

Info

ID:	4827
PubChem CID:	12104
Reduced:	NH7C8 (1)
Stoich.:	AB7C8 (1)
Weight, g/mol:	117.057849
ΔH_f, kcal/mol:	45.12
Dipole, Da:	4.53
IP(EA), eV:	-9.85(-0.6)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-methylbenzonitrile

Drug info:

PubChemData

Smile

CC1=CC(=CC=C1)C#N

DOS

IR

Vibrations