Geometry & MOs

Info

ID:	400536
PubChem CID:	135048264
Reduced:	BClNO2C19H31 (1)
Stoich.:	ABCD2E19F31 (1)
Weight, g/mol:	296.244209
ΔH_f, kcal/mol:	-194.48
Dipole, Da:	5.48
IP(EA), eV:	-10.18(0.92)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

chloro-octyl-[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane

Drug info:

PubChemData

Smile

B1(O[C@@H]([C@H](O1)C2CCCCC2)C3CCCCC3)[C@@H](CCCC#N)Cl

DOS

IR

Vibrations