Geometry & MOs

Info

ID:	400767
PubChem CID:	135049027
Reduced:	BCl3C12H12 (1)
Stoich.:	AB3C12D12 (1)
Weight, g/mol:	384.319961
ΔH_f, kcal/mol:	-58.69
Dipole, Da:	3.27
IP(EA), eV:	-9.52(-0.46)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl (E)-3-[bis[(1R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]boranyl]prop-2-enoate

Drug info:

PubChemData

Smile

B([C@@H]1CC(=CC[C@@H]1Cl)C2=CC=CC=C2)(Cl)Cl

DOS

IR

Vibrations