Geometry & MOs

Info

ID:	411437
PubChem CID:	135084268
Reduced:	ClN2F3H6C10 (1)
Stoich.:	AB2C3D6E10 (1)
Weight, g/mol:	284.00481
ΔH_f, kcal/mol:	-103.19
Dipole, Da:	1.54
IP(EA), eV:	-9.6(-0.74)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 5-bromo-2-[(E)-4-hydroxybut-1-enyl]benzoate

Drug info:

PubChemData

Smile

C1=CC=C(C(=C1)C2=C(NN=C2)C(F)(F)F)Cl

DOS

IR

Vibrations