Geometry & MOs

Info

ID:	184538
PubChem CID:	77174598
Reduced:	BNSO2C4H6 (1)
Stoich.:	ABCD2E4F6 (1)
Weight, g/mol:	333.95647
ΔH_f, kcal/mol:	-128.52
Dipole, Da:	2.71
IP(EA), eV:	-9.57(-0.6)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(2-bromophenyl)-5-(trifluoromethyl)pyrazole-3-carboxylic acid

Drug info:

PubChemData

Smile

B(C1=CN=C(S1)C)(O)O

DOS

IR

Vibrations