Geometry & MOs

Info

ID:	373498
PubChem CID:	131316123
Reduced:	BrNSF2H6C11 (1)
Stoich.:	ABCD2E6F11 (1)
Weight, g/mol:	240.001178
ΔH_f, kcal/mol:	-31.37
Dipole, Da:	2.55
IP(EA), eV:	-9.29(-1.25)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(chloromethyl)-7-methyl-1-benzothiophene-2-carboxylic acid

Drug info:

PubChemData

Smile

C1=CC2=C(C(=C1CC#N)Br)SC=C2C(F)F

DOS

IR

Vibrations