Geometry & MOs

Info

ID:	411907
PubChem CID:	135084761
Reduced:	OC14H14 (1)
Stoich.:	AB14C14 (1)
Weight, g/mol:	207.0354
ΔH_f, kcal/mol:	57.03
Dipole, Da:	1.35
IP(EA), eV:	-9.61(0.19)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-nitro-2-(prop-1-ynylsulfanylmethyl)benzene

Drug info:

PubChemData

Smile

C#CC(CCCO)(C#C)C1=CC=CC=C1

DOS

IR

Vibrations