Geometry & MOs

Info

ID:

402651

PubChem CID:

135056710

Reduced:

BClOF3C9H10 (1)

Stoich.:

ABCD3E9F10 (1)

Weight, g/mol:

178.09938

ΔHf, kcal/mol:

-295.51

Dipole, Da:

2.74

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.754176

Charge, e:

 0

Chem-info

IUPAC name:

3-[(E)-3-hydroxypent-1-enyl]phenol

Drug info:

PubChemData

Smile

[B-](C(CCC1=CC=CC=C1Cl)O)(F)(F)F

DOS

IR

Vibrations