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January 28, 2026
C6H6O2
Datos Químicos de C6H6O2
ID
18909
Molecular Scaffold
dnTH@@RfULJbZfjjjjaIBeIh@
Molecular Formula
C6H6O2
Elemental Composition %
C: 42.8571428571429%
H: 42.8571428571429%
O: 14.2857142857143%
N: 0%
Weight
110.112
Programa de Cálculo
G16
SMILES
O[C@]12[C@H]3O[C@@H]1[C@H]1[C@@H]2[C@@H]13
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H6O2/c7-6-3-1-2(3)5(6)8-4(1)6/h1-5,7H/t1-,2+,3-,4-,5-,6-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
PXLYVZDLORGAKY-PQRKRRIQSA-N