Geometry & MOs

Info

ID:	388053
PubChem CID:	134987977
Reduced:	ClNSO2H10C12 (1)
Stoich.:	ABCD2E10F12 (1)
Weight, g/mol:	247.120843
ΔH_f, kcal/mol:	8.92
Dipole, Da:	4.22
IP(EA), eV:	-10.18(-0.86)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2-isocyanato-3,3-dimethylbutan-2-yl) benzoate

Drug info:

PubChemData

Smile

C1C2C=CC1N=C2S(=O)(=O)C3=CC=C(C=C3)Cl

DOS

IR

Vibrations