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January 28, 2026
C6H6O2
Datos Químicos de C6H6O2
ID
5699
Molecular Scaffold
dadD@@YJYWJ[jYj`@
Molecular Formula
C6H6O2
Elemental Composition %
C: 42.8571428571429%
H: 42.8571428571429%
O: 14.2857142857143%
N: 0%
Weight
110.112
Programa de Cálculo
G16
SMILES
C1c(occ2)c2OC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H6O2/c1-3-7-6-2-4-8-5(1)6/h1,3H,2,4H2
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
OWGYKQDISRCBCT-UHFFFAOYSA-N