Geometry & MOs

Info

ID:	341279
PubChem CID:	127263826
Reduced:	BNO5C9H12 (1)
Stoich.:	ABC5D9E12 (1)
Weight, g/mol:	256.053404
ΔH_f, kcal/mol:	-245.77
Dipole, Da:	1.79
IP(EA), eV:	-9.83(-0.94)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[4-(chloromethyl)phenyl]-1,3-dimethylpyrazole;hydrochloride

Drug info:

PubChemData

Smile

B(C1=CC(=NC=C1OC)C(=O)OCC)(O)O

DOS

IR

Vibrations