Geometry & MOs

Info

ID:	373294
PubChem CID:	131312862
Reduced:	BrNOF2C8H8 (1)
Stoich.:	ABCD2E8F8 (1)
Weight, g/mol:	240.001178
ΔH_f, kcal/mol:	-128.52
Dipole, Da:	6.63
IP(EA), eV:	-8.8(-0.45)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-(chloromethyl)-3-methyl-1-benzothiophene-6-carboxylic acid

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1N)Br)OC(F)F

DOS

IR

Vibrations