Geometry & MOs

Info

ID:	374400
PubChem CID:	131328381
Reduced:	ClNSO2F3H7C10 (1)
Stoich.:	ABCD2E3F7G10 (1)
Weight, g/mol:	235.045628
ΔH_f, kcal/mol:	-189.09
Dipole, Da:	7.67
IP(EA), eV:	-11.17(-1.92)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-methyl-3-nitro-2-(trifluoromethyl)phenyl]methanol

Drug info:

PubChemData

Smile

CCC1=CC(=C(C(=C1)S(=O)(=O)Cl)C(F)(F)F)C#N

DOS

IR

Vibrations