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1-(5-hydroxy-2-methyl-1-benzofuran-3-yl)-1-ethanone 1-(5-hydroxy-2-methyl-1-benzofuran-3-yl)ethanone
1-(5-hydroxy-2-methyl-1-benzofuran-3-yl)-1-ethanone
1-(5-hydroxy-2-methyl-1-benzofuran-3-yl)ethanone ID: BBC/429
CAS:28241-99-8
Supplier:Aronis

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SMILES:c1(c(oc2c1cc(cc2)O)C)C(=O)C	
FORMULA: C11H10O3
MASS: 190.1953
EXACT MASS: 190.0629942
INTERATOMIC DISTANCES

              C   1      C   2      C   3      O   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    1.3226     0.0000 
   C   3    1.3283     2.1476     0.0000 
   O   4    2.1463     1.3326     2.1467     0.0000 
   C   5    2.1440     2.1467     1.3254     1.3233     0.0000 
   C   6    1.3290     2.3643     2.3637     3.4366     3.4312     0.0000 
   C   7    2.4378     3.4681     1.3388     3.4129     2.3083     3.0017 
   C   8    3.4094     3.4679     2.3031     2.4321     1.3384     4.6285 
   O   9    2.3033     3.5515     2.7756     4.4250     4.0635     1.3237 
   C  10    3.5999     4.4069     2.3130     3.9749     2.6700     4.3178 
   C  11    2.3650     1.3294     3.4374     2.3713     3.4351     2.8918 
   C  12    3.9785     4.4123     2.6689     3.6029     2.3214     4.9873 
   O  13    4.7274     5.6579     3.5202     5.2945     3.9921     5.2226 
   C  14    2.3049     2.7736     3.5587     4.0695     4.4250     1.3361 

              C   7      C   8      O   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.6590     0.0000 
   O   9    2.7859     5.0425     0.0000 
   C  10    1.3313     2.3038     4.0835     0.0000 
   C  11    4.7241     4.7227     4.2110     5.7249     0.0000 
   C  12    2.3032     1.3388     5.0509     1.3252     5.7300     0.0000 
   O  13    2.2964     3.5132     4.6883     1.3221     6.9575     2.2916 
   C  14    4.3297     5.7129     2.3004     5.6360     2.6442     6.2246 

              O  13      C  14
              ----------------------
   O  13    0.0000 
   C  14    6.5586     0.0000 



ATOMIC CHARGES
   C   1    0.0680331918
   C   2    0.1259662410
   C   3    0.0431014545
   O   4   -0.4576538488
   C   5    0.1451190731
   C   6    0.1762002708
   C   7    0.0452380327
   C   8    0.0407584469
   O   9   -0.2912306542
   C  10    0.1959477347
   C  11    0.0725706861
   C  12    0.0451584497
   O  13   -0.2865674898
   C  14    0.0773584115


BOND ANGLES
   2    1    3  Car  Car  Car    108.218
   2    1    6  Car  Car   C2    126.162
   3    1    6  Car  Car   C2    125.620
   1    2    4  Car  Car   O2    107.864
   1    2   11  Car  Car   C3    126.190
   4    2   11   O2  Car   C3    125.946
   1    3    5  Car  Car  Car    107.786
   1    3    7  Car  Car  Car    132.130
   5    3    7  Car  Car  Car    120.084
   2    4    5  Car   O2  Car    107.850
   3    5    8  Car  Car  Car    119.669
   3    5    4  Car  Car   O2    108.281
   4    5    8   O2  Car  Car    132.050
   1    6    9  Car   C2   O2    120.524
   1    6   14  Car   C2   C3    119.735
   9    6   14   O2   C2   C3    119.741
   3    7   10  Car  Car  Car    120.057
   5    8   12  Car  Car  Car    120.251
   7   10   12  Car  Car  Car    120.222
   7   10   13  Car  Car   O3    119.869
  12   10   13  Car  Car   O3    119.908
   8   12   10  Car  Car  Car    119.717


TORSION ANGLES
   4    2    1    3      0.026
   4    2    1    6    179.974
  11    2    1    3    179.974
  11    2    1    6      0.026
   5    3    1    2      0.026
   5    3    1    6    179.974
   7    3    1    2    179.974
   7    3    1    6      0.026
   5    4    2    1      0.026
   5    4    2   11    179.974
   8    5    3    1    179.974
   8    5    3    7      0.026
   4    5    3    1      0.026
   4    5    3    7    179.974
   9    6    1    2    179.974
   9    6    1    3      0.026
  14    6    1    2      0.026
  14    6    1    3    179.974
  10    7    3    1    179.974
  10    7    3    5      0.026
  12    8    5    3      0.026
  12    8    5    4    179.974
  12   10    7    3      0.026
  13   10    7    3    179.974
   8   12   10    7      0.026
   8   12   10   13    179.974
   3    5    4    2      0.026
   8    5    4    2    179.974
  10   12    8    5      0.026