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1,1-diphenylpropan-2-one
1,1-diphenylpropan-2-one ID: AN-47607
CAS:781-35-1
Supplier:AN PharmaTech Co Ltd

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SMILES:O=C(C(c1ccccc1)c1ccccc1)C	69907
FORMULA: C15H14O
MASS: 210.2711
EXACT MASS: 210.1044651
INTERATOMIC DISTANCES

              O   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   C   2    1.7320     0.0000 
   C   3    2.0000     1.0000     0.0000 
   C   4    2.6458     1.0001     1.7321     0.0000 
   C   5    1.0000     1.0000     1.7320     1.7321     0.0000 
   C   6    1.7320     1.7320     1.0000     2.6458     2.0000     0.0000 
   C   7    3.4641     1.7321     2.0000     1.0000     2.6458     3.0000 
   C   8    3.0000     1.7321     1.0001     2.0000     2.6458     1.7321 
   C   9    3.0000     1.7321     2.6458     1.0000     2.0000     3.4641 
   C  10    1.7320     1.7320     2.6457     2.0000     1.0000     3.0000 
   C  11    2.6457     2.6457     1.7320     3.4641     3.0000     1.0000 
   C  12    4.3589     2.6458     3.0000     1.7320     3.4641     4.0000 
   C  13    3.6056     2.6458     1.7321     3.0000     3.4641     2.0000 
   C  14    4.0000     2.6458     3.4641     1.7320     3.0000     4.3589 
   C  15    4.5826     3.0000     3.6056     2.0000     3.6055     4.5826 
   C  16    3.4641     3.0000     2.0000     3.6056     3.6055     1.7320 
   H  17    1.8396     0.6200     1.6200     0.8744     0.8743     2.2901 
   H  18    1.2347     1.8396     1.4157     2.8292     1.7732     0.6200 
   H  19    3.5191     1.8397     1.7733     1.4158     2.8292     2.7431 
   H  20    3.3533     1.8397     1.4158     1.7732     2.8292     2.2901 
   H  21    2.7430     1.8397     2.8292     1.4158     1.7732     3.5191 
   H  22    2.1114     1.5200     2.5121     1.4956     1.1766     3.0634 
   H  23    2.2901     2.2901     3.2380     2.3716     1.6200     3.6200 
   H  24    1.5200     2.1114     2.9083     2.5559     1.1766     3.0634 
   H  25    2.8292     3.1407     2.2900     4.0130     3.3533     1.4158 
   H  26    4.8708     3.1409     3.3533     2.2901     4.0131     4.3434 
   H  27    4.2100     3.1408     2.2901     3.3533     4.0130     2.6200 
   H  28    4.3433     3.1408     4.0131     2.2901     3.3533     4.8708 
   H  29    4.0130     3.6200     2.6200     4.2101     4.2100     2.2901 
   H  30    5.1928     3.6201     4.2101     2.6200     4.2101     5.1928 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7320     0.0000 
   C   9    1.7320     3.0000     0.0000 
   C  10    3.0000     3.4641     1.7321     0.0000 
   C  11    3.6056     2.0000     4.3589     4.0000     0.0000 
   C  12    1.0000     2.6457     2.0000     3.6055     4.5826     0.0000 
   C  13    2.6457     1.0000     4.0000     4.3589     1.7321     3.4641 
   C  14    2.0000     3.6055     1.0000     2.6458     5.1962     1.7320 
   C  15    1.7320     3.4641     1.7320     3.4641     5.2915     1.0000 
   C  16    3.4641     1.7321     4.5826     4.5826     1.0000     4.3589 
   H  17    1.8397     2.2901     1.2347     1.2346     3.2380     2.6009 
   H  18    3.3533     2.2901     3.5192     2.7431     1.4158     4.3433 
   H  19    0.6200     1.2346     2.2901     3.3533     3.2069     1.4158 
   H  20    1.2347     0.6200     2.7431     3.5192     2.6200     2.0699 
   H  21    2.2901     3.3533     0.6201     1.2347     4.4726     2.6200 
   H  22    2.4825     3.1995     1.1121     0.6200     4.0478     3.0148 
   H  23    3.3533     4.0131     1.8397     0.6200     4.6200     3.8242 
   H  24    3.5505     3.8121     2.3521     0.6200     4.0478     4.2047 
   H  25    4.2100     2.6200     4.8708     4.3433     0.6200     5.1927 
   H  26    1.4158     2.8292     2.6200     4.2101     4.8213     0.6201 
   H  27    2.8292     1.4158     4.3433     4.8708     2.2901     3.5191 
   H  28    2.6200     4.2100     1.4158     2.8292     5.7415     2.2901 
   H  29    4.0131     2.2901     5.1927     5.1927     1.4158     4.8708 
   H  30    2.2901     4.0130     2.2901     4.0131     5.8809     1.4158 

              C  13      C  14      C  15      C  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    4.5826     0.0000 
   C  15    4.3589     1.0000     0.0000 
   C  16    1.0001     5.2915     5.1962     0.0000 
   H  17    3.2380     2.2146     2.7431     3.6200     0.0000 
   H  18    2.6200     4.4726     4.8212     2.2900     2.2900     0.0000 
   H  19    2.0699     2.6200     2.2901     2.9436     2.1302     3.1864 
   H  20    1.4158     3.2069     2.9435     2.2901     2.2901     2.8059 
   H  21    4.3433     1.4158     2.2901     4.8212     1.2347     3.4641 
   H  22    4.1517     2.0403     2.8441     4.5067     0.9137     2.9282 
   H  23    4.9340     2.6009     3.5191     5.1927     1.7320     3.3533 
   H  24    4.6403     3.2567     4.0841     4.7390     1.7270     2.6913 
   H  25    2.2901     5.7415     5.8808     1.4157     3.7058     1.6200 
   H  26    3.5192     2.2901     1.4158     4.4727     3.1645     4.7432 
   H  27    0.6200     4.8212     4.4726     1.4158     3.7058     3.2400 
   H  28    5.1927     0.6200     1.4158     5.8809     2.6458     4.9340 
   H  29    1.4158     5.8809     5.7415     0.6200     4.2400     2.8059 
   H  30    4.8708     1.4158     0.6201     5.7415     3.3533     5.4400 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    0.6582     0.0000 
   H  21    2.8059     3.1864     0.0000 
   H  22    2.8995     3.1552     0.6533     0.0000 
   H  23    3.7759     4.0130     1.2347     0.8768     0.0000 
   H  24    3.8536     3.9475     1.8414     1.2400     0.8768     0.0000 
   H  25    3.8242     3.2400     4.9340     4.4626     4.9591     4.3108 
   H  26    1.6200     2.2146     3.2401     3.6260     4.4423     4.8032 
   H  27    2.2146     1.6200     4.7432     4.6147     5.4271     5.1887 
   H  28    3.2400     3.8242     1.6200     2.2732     2.6458     3.4074 
   H  29    3.4641     2.8059     5.4400     5.1259     5.8050     5.3313 
   H  30    2.8059     3.4641     2.8060     3.3953     4.0131     4.6315 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    5.4400     0.0000 
   H  27    2.8059     3.4641     0.0000 
   H  28    6.2700     2.8059     5.4400     0.0000 
   H  29    1.6199     4.9341     1.6200     6.4759     0.0000 
   H  30    6.4759     1.6200     4.9340     1.6200     6.2701     0.0000 




ATOMIC CHARGES
   O   1   -0.2967095791
   C   2    0.0671601299
   C   3   -0.0328422195
   C   4   -0.0328422195
   C   5    0.1419321211
   C   6   -0.0575820732
   C   7   -0.0575820732
   C   8   -0.0575820732
   C   9   -0.0575820732
   C  10   -0.0051169186
   C  11   -0.0614719295
   C  12   -0.0614719295
   C  13   -0.0614719295
   C  14   -0.0614719295
   C  15   -0.0617409963
   C  16   -0.0617409963
   H  17    0.0474736157
   H  18    0.0620584231
   H  19    0.0620584231
   H  20    0.0620584231
   H  21    0.0620584231
   H  22    0.0306084920
   H  23    0.0306084920
   H  24    0.0306084920
   H  25    0.0617667972
   H  26    0.0617667972
   H  27    0.0617667972
   H  28    0.0617667972
   H  29    0.0617583582
   H  30    0.0617583582


BOND ANGLES
   3    2    4  Car   C3  Car    119.998
   3    2    5  Car   C3   C2    120.001
   3    2   17  Car   C3   HC    179.974
   4    2    5  Car   C3   C2    120.001
   4    2   17  Car   C3   HC     60.002
   5    2   17   C2   C3   HC     59.999
   2    3    6   C3  Car  Car    120.001
   2    3    8   C3  Car  Car    119.998
   6    3    8  Car  Car  Car    120.001
   2    4    7   C3  Car  Car    120.001
   2    4    9   C3  Car  Car    119.998
   7    4    9  Car  Car  Car    120.001
   1    5    2   O2   C2   C3    119.999
   1    5   10   O2   C2   C3    120.001
   2    5   10   C3   C2   C3    120.001
   3    6   11  Car  Car  Car    120.001
   3    6   18  Car  Car   HC    119.998
  11    6   18  Car  Car   HC    120.002
   4    7   12  Car  Car  Car    119.999
   4    7   19  Car  Car   HC    120.001
  12    7   19  Car  Car   HC    120.001
   3    8   13  Car  Car  Car    119.998
   3    8   20  Car  Car   HC    120.000
  13    8   20  Car  Car   HC    120.002
   4    9   14  Car  Car  Car    120.001
   4    9   21  Car  Car   HC    119.997
  14    9   21  Car  Car   HC    120.002
   5   10   22   C2   C3   HC     90.000
   5   10   23   C2   C3   HC    179.974
   5   10   24   C2   C3   HC     90.000
  22   10   23   HC   C3   HC     90.000
  22   10   24   HC   C3   HC    179.974
  23   10   24   HC   C3   HC     90.000
   6   11   16  Car  Car  Car    120.001
   6   11   25  Car  Car   HC    120.002
  16   11   25  Car  Car   HC    119.998
   7   12   15  Car  Car  Car    120.001
   7   12   26  Car  Car   HC    120.002
  15   12   26  Car  Car   HC    119.997
   8   13   16  Car  Car  Car    119.998
   8   13   27  Car  Car   HC    120.002
  16   13   27  Car  Car   HC    120.000
   9   14   15  Car  Car  Car    119.999
   9   14   28  Car  Car   HC    120.001
  15   14   28  Car  Car   HC    120.001
  12   15   14  Car  Car  Car    120.001
  12   15   30  Car  Car   HC    119.997
  14   15   30  Car  Car   HC    120.002
  11   16   13  Car  Car  Car    120.001
  11   16   29  Car  Car   HC    120.001
  13   16   29  Car  Car   HC    119.998


TORSION ANGLES
   4    2    3    6    179.974
   4    2    3    8      0.026
   5    2    3    6      0.026
   5    2    3    8    179.974
  17    2    3    6    180.000
  17    2    3    8    180.000
   3    2    4    7      0.026
   3    2    4    9    179.974
   5    2    4    7    179.974
   5    2    4    9      0.026
  17    2    4    7    179.974
  17    2    4    9      0.026
   3    2    5    1      0.026
   3    2    5   10    179.974
   4    2    5    1    179.974
   4    2    5   10      0.026
  17    2    5    1    179.974
  17    2    5   10      0.026
   2    3    6   11    179.974
   2    3    6   18      0.026
   8    3    6   11      0.026
   8    3    6   18    179.974
   2    3    8   13    179.974
   2    3    8   20      0.026
   6    3    8   13      0.026
   6    3    8   20    179.974
   2    4    7   12    179.974
   2    4    7   19      0.026
   9    4    7   12      0.026
   9    4    7   19    179.974
   2    4    9   14    179.974
   2    4    9   21      0.026
   7    4    9   14      0.026
   7    4    9   21    179.974
   1    5   10   22    179.974
   1    5   10   23    180.000
   1    5   10   24      0.026
   2    5   10   22      0.026
   2    5   10   23    180.000
   2    5   10   24    179.974
   3    6   11   16      0.026
   3    6   11   25    179.974
  18    6   11   16    179.974
  18    6   11   25      0.026
   4    7   12   15      0.026
   4    7   12   26    179.974
  19    7   12   15    179.974
  19    7   12   26      0.026
   3    8   13   16      0.026
   3    8   13   27    179.974
  20    8   13   16    179.974
  20    8   13   27      0.026
   4    9   14   15      0.026
   4    9   14   28    179.974
  21    9   14   15    179.974
  21    9   14   28      0.026
   6   11   16   13      0.026
   6   11   16   29    179.974
  25   11   16   13    179.974
  25   11   16   29      0.026
   7   12   15   14      0.026
   7   12   15   30    179.974
  26   12   15   14    179.974
  26   12   15   30      0.026
   8   13   16   11      0.026
   8   13   16   29    179.974
  27   13   16   11    179.974
  27   13   16   29      0.026
   9   14   15   12      0.026
   9   14   15   30    179.974
  28   14   15   12    179.974
  28   14   15   30      0.026