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January 28, 2026
C6H6O
Datos Químicos de C6H6O
ID
3544
Molecular Scaffold
dndH@@RYgBIjYjjhdfHhr@
Molecular Formula
C6H6O
Elemental Composition %
C: 46.1538461538462%
H: 46.1538461538462%
O: 7.69230769230769%
N: 0%
Weight
94.1126
Programa de Cálculo
G16
SMILES
O=C1[C@H]2[C@H]3[C@@H]1[C@H]3C2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H6O/c7-6-3-1-2-4(3)5(2)6/h2-5H,1H2/t2-,3+,4-,5+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
XXBDGYWNXNJUMB-SKNVOMKLSA-N