Geometry & MOs

Info

ID:	8125
PubChem CID:	75046
Reduced:	NSO2H5C8 (1)
Stoich.:	ABC2D5E8 (1)
Weight, g/mol:	179.0041
ΔH_f, kcal/mol:	-17.12
Dipole, Da:	5.13
IP(EA), eV:	-9.26(-1.46)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-isothiocyanatobenzoic acid

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations