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4'-Hydroxy-3'-methylacetophenone
4'-Hydroxy-3'-methylacetophenone ID: API-42724
CAS:876-02-8
Supplier:APIchem

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SMILES:Oc1c(cc(cc1)C(=O)C)C	ChemMol.com
FORMULA: C9H10O2
MASS: 150.1745
EXACT MASS: 150.0680796
INTERATOMIC DISTANCES

              O   1      O   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    4.5826     0.0000 
   C   3    1.7320     3.0000     0.0000 
   C   4    3.0000     1.7320     1.7320     0.0000 
   C   5    2.6457     2.0000     1.0000     1.0000     0.0000 
   C   6    1.0000     3.6055     1.0000     2.0000     1.7320     0.0000 
   C   7    2.6458     2.6458     2.0000     1.0001     1.7321     1.7321 
   C   8    1.7321     3.4641     1.7321     1.7321     2.0000     1.0001 
   C   9    2.0000     3.6055     1.0000     2.6457     1.7320     1.7320 
   C  10    4.0000     1.0000     2.6457     1.0000     1.7320     3.0000 
   C  11    4.5826     1.7321     3.4641     1.7321     2.6458     3.6056 
   H  12    3.1407     1.7732     1.4158     1.4157     0.6200     2.2900 
   H  13    3.1408     2.8292     2.6200     1.4158     2.2901     2.2901 
   H  14    1.8397     4.0130     2.2901     2.2901     2.6200     1.4158 
   H  15    2.5557     3.1879     1.1766     2.5121     1.5200     2.1114 
   H  16    2.3715     4.0601     1.6199     3.2379     2.2900     2.2900 
   H  17    1.4955     4.0750     1.1766     2.9083     2.1114     1.5200 
   H  18    4.1339     2.1115     3.1995     1.5201     2.5121     3.1880 
   H  19    5.0104     2.2901     4.0130     2.2901     3.2380     4.0601 
   H  20    5.0675     1.5201     3.8121     2.1114     2.9083     4.0750 
   H  21    0.6201     5.0104     2.2901     3.3533     3.1408     1.4158 

              C   7      C   8      C   9      C  10      C  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.0000     0.0000 
   C   9    3.0000     2.6458     0.0000 
   C  10    1.7321     2.6458     3.4641     0.0000 
   C  11    2.0000     3.0000     4.3589     1.0001     0.0000 
   H  12    2.2901     2.6200     1.8397     1.8396     2.8292     0.0000 
   H  13    0.6200     1.4158     3.6200     1.8397     1.7732     2.8059 
   H  14    1.4158     0.6200     3.1408     3.1408     3.3533     3.2400 
   H  15    3.0634     2.9083     0.6200     3.1995     4.1517     1.4245 
   H  16    3.6200     3.2380     0.6200     4.0130     4.9340     2.2901 
   H  17    3.0634     2.5121     0.6200     3.8121     4.6403     2.3470 
   H  18    1.4956     2.4825     4.1517     1.1767     0.6200     2.8250 
   H  19    2.3716     3.3533     4.9340     1.6200     0.6200     3.4457 
   H  20    2.5558     3.5505     4.6403     1.1766     0.6200     2.9659 
   H  21    2.8292     1.8397     2.6200     4.3433     4.8212     3.6739 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    1.6200     0.0000 
   H  15    3.6727     3.4624     0.0000 
   H  16    4.2400     3.7058     0.8768     0.0000 
   H  17    3.6727     2.9170     1.2399     0.8768     0.0000 
   H  18    1.1752     2.7824     4.0302     4.7520     4.3589     0.0000 
   H  19    2.0000     3.6200     4.7520     5.5188     5.1842     0.8768 
   H  20    2.3825     3.9390     4.3589     5.1842     4.9832     1.2399 
   H  21    3.2380     1.7320     3.1721     2.9788     2.1060     4.3206 

              H  19      H  20      H  21
              ---------------------------------
   H  19    0.0000 
   H  20    0.8768     0.0000 
   H  21    5.1927     5.3469     0.0000 



ATOMIC CHARGES
   O   1   -0.5065052505
   O   2   -0.2923557297
   C   3   -0.0083674514
   C   4    0.0175830887
   C   5   -0.0449009476
   C   6    0.1197858781
   C   7   -0.0478117379
   C   8   -0.0192557234
   C   9   -0.0362368192
   C  10    0.1601240755
   C  11   -0.0014098694
   H  12    0.0628254319
   H  13    0.0625627021
   H  14    0.0654217283
   H  15    0.0278672446
   H  16    0.0278672446
   H  17    0.0278672446
   H  18    0.0309315214
   H  19    0.0309315214
   H  20    0.0309315214
   H  21    0.2921443268


BOND ANGLES
   6    1   21  Car   O3   HO    119.997
   5    3    6  Car  Car  Car    120.001
   5    3    9  Car  Car   C3    120.001
   6    3    9  Car  Car   C3    119.999
   5    4    7  Car  Car  Car    120.001
   5    4   10  Car  Car   C2    120.001
   7    4   10  Car  Car   C2    119.998
   3    5    4  Car  Car  Car    120.001
   3    5   12  Car  Car   HC    120.002
   4    5   12  Car  Car   HC    119.998
   1    6    3   O3  Car  Car    120.001
   1    6    8   O3  Car  Car    119.998
   3    6    8  Car  Car  Car    120.001
   4    7    8  Car  Car  Car    119.998
   4    7   13  Car  Car   HC    120.000
   8    7   13  Car  Car   HC    120.002
   6    8    7  Car  Car  Car    119.998
   6    8   14  Car  Car   HC    120.000
   7    8   14  Car  Car   HC    120.002
   3    9   15  Car   C3   HC     90.001
   3    9   16  Car   C3   HC    179.974
   3    9   17  Car   C3   HC     89.999
  15    9   16   HC   C3   HC     90.000
  15    9   17   HC   C3   HC    179.974
  16    9   17   HC   C3   HC     90.000
   2   10    4   O2   C2  Car    120.001
   2   10   11   O2   C2   C3    120.001
   4   10   11  Car   C2   C3    119.998
  10   11   18   C2   C3   HC     90.004
  10   11   19   C2   C3   HC    179.974
  10   11   20   C2   C3   HC     89.996
  18   11   19   HC   C3   HC     90.000
  18   11   20   HC   C3   HC    179.974
  19   11   20   HC   C3   HC     90.000


TORSION ANGLES
  21    1    6    3    179.974
  21    1    6    8      0.026
   6    3    5    4      0.026
   6    3    5   12    179.974
   9    3    5    4    179.974
   9    3    5   12      0.026
   5    3    6    1    179.974
   5    3    6    8      0.026
   9    3    6    1      0.026
   9    3    6    8    179.974
   5    3    9   15      0.026
   5    3    9   16    179.974
   5    3    9   17    179.974
   6    3    9   15    179.974
   6    3    9   16      0.026
   6    3    9   17      0.026
   7    4    5    3      0.026
   7    4    5   12    179.974
  10    4    5    3    179.974
  10    4    5   12      0.026
   5    4    7    8      0.026
   5    4    7   13    179.974
  10    4    7    8    179.974
  10    4    7   13      0.026
   5    4   10    2      0.026
   5    4   10   11    179.974
   7    4   10    2    179.974
   7    4   10   11      0.026
   1    6    8    7    179.974
   1    6    8   14      0.026
   3    6    8    7      0.026
   3    6    8   14    179.974
   4    7    8    6      0.026
   4    7    8   14    179.974
  13    7    8    6    179.974
  13    7    8   14      0.026
   2   10   11   18    179.974
   2   10   11   19      0.026
   2   10   11   20      0.026
   4   10   11   18      0.026
   4   10   11   19    179.974
   4   10   11   20    179.974