Geometry & MOs

Info

ID:	24862
PubChem CID:	613991
Reduced:	NSO3H9C10 (1)
Stoich.:	ABC3D9E10 (1)
Weight, g/mol:	223.030314
ΔH_f, kcal/mol:	-57.86
Dipole, Da:	3.03
IP(EA), eV:	-8.82(-1.42)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 4-isothiocyanato-3-methoxybenzoate

Drug info:

PubChemData

Smile

COC1=C(C=CC(=C1)C(=O)OC)N=C=S

DOS

IR

Vibrations