Geometry & MOs

Info

ID:	372451
PubChem CID:	131297851
Reduced:	BrClNSO2H7C9 (1)
Stoich.:	ABCDE2F7G9 (1)
Weight, g/mol:	267.98474
ΔH_f, kcal/mol:	-30.13
Dipole, Da:	7.08
IP(EA), eV:	-10.49(-1.9)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 3-(aminomethyl)-2-bromo-6-cyanobenzoate

Drug info:

PubChemData

Smile

CCC1=C(C=CC(=C1S(=O)(=O)Cl)C#N)Br

DOS

IR

Vibrations