Geometry & MOs

Info

ID:	372281
PubChem CID:	131295459
Reduced:	BrNOF3H5C9 (1)
Stoich.:	ABCD3E5F9 (1)
Weight, g/mol:	216.051047
ΔH_f, kcal/mol:	-142.51
Dipole, Da:	3.65
IP(EA), eV:	-10.15(-1.03)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[5-amino-2-hydroxy-4-(trifluoromethyl)phenyl]acetonitrile

Drug info:

PubChemData

Smile

C1=C(C=C(C(=C1CC#N)Br)OC(F)F)F

DOS

IR

Vibrations