Geometry & MOs

Info

ID:	412676
PubChem CID:	135085590
Reduced:	BrOP2F6N7C17H28 (1)
Stoich.:	ABC2D6E7F17G28 (1)
Weight, g/mol:	203.069477
ΔH_f, kcal/mol:	-427.04
Dipole, Da:	16.89
IP(EA), eV:	-8.3(-1.36)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 4-(triazol-2-yl)benzoate

Drug info:

PubChemData

Smile

C1CCN(C1)[P+](N2CCCC2)(N3CCCC3)Br.C1=CC2=C(N=C1)N(N=N2)O.F[P-](F)(F)(F)(F)F

DOS

IR

Vibrations