Geometry & MOs

Info

ID:	30879
PubChem CID:	842096
Reduced:	NO5C18H21 (1)
Stoich.:	AB5C18D21 (1)
Weight, g/mol:	247.92397
ΔH_f, kcal/mol:	-188.4
Dipole, Da:	7.8
IP(EA), eV:	-9.15(-0.54)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 5-bromo-2-chlorobenzoate

Drug info:

PubChemData

Smile

CC1=C(C[C@@H]([C@@H](C1)C(=O)NCC2=CC3=C(C=C2)OCO3)C(=O)O)C

DOS

IR

Vibrations