Procorp is now available worldwide. Create Your Account today.
January 28, 2026
C8H6O
Datos Químicos de C8H6O
ID
37752
Molecular Scaffold
diTH@@RY[R[aZZZdrL`_pcXN@
Molecular Formula
C8H6O
Elemental Composition %
C: 53.3333333333333%
H: 40%
O: 6.66666666666667%
N: 0%
Weight
118.135
Programa de Cálculo
G16
SMILES
O=C1C=C[C@@]2[C@@H]1C=C[CH]2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H7O/c9-8-5-4-6-2-1-3-7(6)8/h1-7H/t6-,7+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
QHUMZRONKDPCML-RQJHMYQMSA-N