Geometry & MOs

Info

ID:	28136
PubChem CID:	825797
Reduced:	BrO2H7C10 (1)
Stoich.:	AB2C7D10 (1)
Weight, g/mol:	280.00989
ΔH_f, kcal/mol:	-0.7
Dipole, Da:	1.84
IP(EA), eV:	-9.85(-1.24)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl 3-(4-bromophenyl)prop-2-ynoate

Drug info:

PubChemData

Smile

COC(=O)C#CC1=CC=C(C=C1)Br

DOS

IR

Vibrations