Geometry & MOs

Info

ID:	374111
PubChem CID:	131323837
Reduced:	BrSO3H9C11 (1)
Stoich.:	ABC3D9E11 (1)
Weight, g/mol:	232.021497
ΔH_f, kcal/mol:	-94.94
Dipole, Da:	4.17
IP(EA), eV:	-9.16(-1.33)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[4-amino-2-chloro-3-(difluoromethoxy)phenyl]acetonitrile

Drug info:

PubChemData

Smile

CC1=C(C=CC2=C1SC(=C2)C(C(=O)O)O)Br

DOS

IR

Vibrations