Geometry & MOs

Info

ID:	372405
PubChem CID:	131297068
Reduced:	BrNF2C9H10 (1)
Stoich.:	ABC2D9E10 (1)
Weight, g/mol:	157.052764
ΔH_f, kcal/mol:	-85.12
Dipole, Da:	3.05
IP(EA), eV:	-9.77(-0.36)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(4-hydroxyphenyl)but-2-ynenitrile

Drug info:

PubChemData

Smile

C1=CC=C(C(=C1)C(CC(F)F)N)Br

DOS

IR

Vibrations