Geometry & MOs

Info

ID:	375081
PubChem CID:	131465822
Reduced:	BrClN2C12H12 (1)
Stoich.:	ABC2D12E12 (1)
Weight, g/mol:	259.946556
ΔH_f, kcal/mol:	43.67
Dipole, Da:	3.53
IP(EA), eV:	-9.43(-0.72)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-chloro-3-(chloromethyl)-1-benzothiophene-4-carboxylic acid

Drug info:

PubChemData

Smile

CC1=C(C=CC=C1Cl)C(C2=CN(N=C2)C)Br

DOS

IR

Vibrations