Geometry & MOs

Info

ID:	283310
PubChem CID:	103973209
Reduced:	BrO4C16H17 (1)
Stoich.:	AB4C16D17 (1)
Weight, g/mol:	222.089209
ΔH_f, kcal/mol:	-103.63
Dipole, Da:	3.44
IP(EA), eV:	-9.61(-0.41)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-methoxycarbonyl-4-phenylbutanoic acid

Drug info:

PubChemData

Smile

CCOC(=O)C(CC#C)(C1=CC=C(C=C1)Br)C(=O)OCC

DOS

IR

Vibrations