Geometry & MOs

Info

ID:	28181
PubChem CID:	826088
Reduced:	BrNCl2H12C14 (1)
Stoich.:	ABC2D12E14 (1)
Weight, g/mol:	206.13068
ΔH_f, kcal/mol:	21.57
Dipole, Da:	2.28
IP(EA), eV:	-9.39(-1.12)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-2-(4-tert-butylphenyl)propanoic acid

Drug info:

PubChemData

Smile

CC1=C(C(=C2C=C(C=CC2=N1)Br)Cl)C/C=C(/C)\Cl

DOS

IR

Vibrations