Geometry & MOs

Info

ID:	372352
PubChem CID:	131296529
Reduced:	BrClNOSH7C10 (1)
Stoich.:	ABCDEF7G10 (1)
Weight, g/mol:	279.94591
ΔH_f, kcal/mol:	5.87
Dipole, Da:	4.17
IP(EA), eV:	-10.06(-1.7)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-amino-3-bromo-2-(trifluoromethoxy)benzonitrile

Drug info:

PubChemData

Smile

C1=CC(=CC(=C1)Br)C2=NC(=O)C(S2)CCl

DOS

IR

Vibrations