Geometry & MOs

Info

ID:	39845
PubChem CID:	8142559
Reduced:	BrOC7H8 (2)
Stoich.:	ABC7D8 (2)
Weight, g/mol:	375.94966
ΔH_f, kcal/mol:	-87.07
Dipole, Da:	3.39
IP(EA), eV:	-9.83(-0.73)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S,2R,4S,5S)-2-benzyl-4,5-dibromocyclohexane-1-carboxylic acid

Drug info:

PubChemData

Smile

C1[C@H]([C@@H](C[C@@H]([C@H]1Br)Br)C(=O)O)CC2=CC=CC=C2

DOS

IR

Vibrations