Geometry & MOs

Info

ID:	372063
PubChem CID:	131292755
Reduced:	NSO2C12H13 (1)
Stoich.:	ABC2D12E13 (1)
Weight, g/mol:	227.014934
ΔH_f, kcal/mol:	-61.87
Dipole, Da:	4.42
IP(EA), eV:	-8.23(-0.96)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 4-(chloromethyl)-3-cyano-2-fluorobenzoate

Drug info:

PubChemData

Smile

CC1=C(C=C2C=C(SC2=C1C)C(=O)OC)N

DOS

IR

Vibrations