Geometry & MOs

Info

ID:	372016
PubChem CID:	131286571
Reduced:	BrO3H9C11 (1)
Stoich.:	AB3C9D11 (1)
Weight, g/mol:	270.97634
ΔH_f, kcal/mol:	-73.26
Dipole, Da:	2.42
IP(EA), eV:	-9.27(-1.09)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(bromomethyl)-3-(3-chloropropyl)benzonitrile

Drug info:

PubChemData

Smile

CC1=C2C(=CC=C1)OC(=C2Br)C(=O)OC

DOS

IR

Vibrations