Geometry & MOs

Info

ID:	371798
PubChem CID:	131271692
Reduced:	BrNSF2H6C11 (1)
Stoich.:	ABCD2E6F11 (1)
Weight, g/mol:	268.96876
ΔH_f, kcal/mol:	-36.51
Dipole, Da:	2.7
IP(EA), eV:	-9.21(-1.38)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 3-bromo-2-cyano-5-(hydroxymethyl)benzoate

Drug info:

PubChemData

Smile

C1=CC2=C(C=C1Br)C(=C(S2)C(F)F)CC#N

DOS

IR

Vibrations