Geometry & MOs

Info

ID:	436042
PubChem CID:	135193520
Reduced:	ClN2O2H11C13 (1)
Stoich.:	AB2C2D11E13 (1)
Weight, g/mol:	309.98163
ΔH_f, kcal/mol:	-24.68
Dipole, Da:	4.65
IP(EA), eV:	-9.87(-1.12)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 2-[3-bromo-5-(trifluoromethyl)phenyl]acetate

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)COC(=O)CC2=CN=C(N=C2)Cl

DOS

IR

Vibrations