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1-(9-anthryl)ethanone
1-(9-anthryl)ethanone ID: AN-47614
CAS:784-04-3
Supplier:AN PharmaTech Co Ltd

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SMILES:O=C(c1c2c(cc3c1cccc3)cccc2)C	69911
FORMULA: C16H12O
MASS: 220.2659
EXACT MASS: 220.0888150
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    2.6458     1.0001     0.0000 
   C   4    2.0000     1.0000     1.7321     0.0000 
   C   5    3.4641     1.7321     1.0000     2.0000     0.0000 
   C   6    3.0000     1.7320     2.0000     1.0000     1.7321     0.0000 
   C   7    3.6055     2.0000     1.7321     1.7320     1.0001     1.0000 
   C   8    3.0072     1.7603     1.0416     2.6799     1.7761     3.0416 
   C   9    1.7164     1.7602     2.6799     1.0416     3.0416     1.7761 
   C  10    4.4033     2.6902     1.7760     3.0415     1.0416     2.6799 
   C  11    3.6459     2.6901     3.0415     1.7760     2.6799     1.0416 
   C  12    1.0000     1.0000     1.7321     1.7320     2.6458     2.6457 
   C  13    4.0488     2.7088     1.8001     3.5322     2.0693     3.6767 
   C  14    2.6753     2.7087     3.5322     1.8001     3.6767     2.0693 
   C  15    4.6477     3.0694     2.0693     3.6767     1.8001     3.5322 
   C  16    3.5164     3.0693     3.6767     2.0693     3.5322     1.8001 
   C  17    1.7321     1.7321     2.0000     2.6458     3.0000     3.4641 
   H  18    4.2100     2.6200     2.2901     2.2901     1.4158     1.4158 
   H  19    2.7518     1.8711     1.4559     2.8621     2.3300     3.3913 
   H  20    1.2251     1.8711     2.8622     1.4559     3.3914     2.3301 
   H  21    4.9111     3.1811     2.3299     3.3912     1.4558     2.8620 
   H  22    4.2482     3.1811     3.3913     2.3300     2.8621     1.4559 
   H  23    4.3962     3.2062     2.3593     4.0814     2.6893     4.2806 
   H  24    2.8696     3.2061     4.0814     2.3593     4.2806     2.6893 
   H  25    5.2588     3.6893     2.6893     4.2806     2.3593     4.0814 
   H  26    4.0699     3.6892     4.2806     2.6893     4.0814     2.3593 
   H  27    2.1115     1.5201     1.4956     2.5121     2.4825     3.1995 
   H  28    2.2901     2.2901     2.3716     3.2380     3.3533     4.0130 
   H  29    1.5201     2.1115     2.5559     2.9084     3.5506     3.8122 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.6903     0.0000 
   C   9    2.6902     3.5199     0.0000 
   C  10    1.7603     2.0693     4.0831     0.0000 
   C  11    1.7602     4.0831     2.0693     3.5199     0.0000 
   C  12    3.0000     2.0073     2.0072     3.5080     3.5080     0.0000 
   C  13    3.0694     1.0417     4.4557     1.8001     4.6913     3.0490 
   C  14    3.0693     4.4557     1.0417     4.6913     1.8001     3.0489 
   C  15    2.7088     1.8002     4.6914     1.0416     4.4557     3.6691 
   C  16    2.7087     4.6914     1.8002     4.4557     1.0416     3.6691 
   C  17    3.6056     1.7164     3.0072     3.6459     4.4033     1.0001 
   H  18    0.6200     3.1851     3.1851     1.8548     1.8547     3.6200 
   H  19    3.1812     0.6200     3.5670     2.6893     4.4240     1.7865 
   H  20    3.1812     3.5671     0.6200     4.4240     2.6893     1.7865 
   H  21    1.8710     2.6893     4.4240     0.6200     3.5670     4.0532 
   H  22    1.8710     4.4240     2.6893     3.5671     0.6200     4.0532 
   H  23    3.6893     1.4559     4.9658     2.3593     5.3015     3.4079 
   H  24    3.6892     4.9658     1.4559     5.3015     2.3593     3.4078 
   H  25    3.2062     2.3594     5.3015     1.4558     4.9658     4.2751 
   H  26    3.2061     5.3015     2.3594     4.9658     1.4558     4.2751 
   H  27    3.1880     1.0968     3.0793     3.0540     4.1960     1.1767 
   H  28    4.0601     1.8108     3.6271     3.8611     4.9784     1.6200 
   H  29    4.0751     2.3364     3.0615     4.2459     4.6842     1.1767 

              C  13      C  14      C  15      C  16      C  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    5.3321     0.0000 
   C  15    1.0416     5.4329     0.0000 
   C  16    5.4329     1.0416     5.3321     0.0000 
   C  17    2.6753     4.0488     3.5164     4.6477     0.0000 
   H  18    3.4192     3.4191     2.8838     2.8837     4.2101     0.0000 
   H  19    1.4560     4.5620     2.3594     4.9253     1.2251     3.7143 
   H  20    4.5621     1.4559     4.9254     2.3594     2.7519     3.7143 
   H  21    2.3593     4.9253     1.4559     4.5619     4.2482     1.7531 
   H  22    4.9253     2.3593     4.5620     1.4558     4.9111     1.7531 
   H  23    0.6200     5.8761     1.4558     6.0219     2.8696     4.0334 
   H  24    5.8761     0.6200     6.0219     1.4558     4.3962     4.0333 
   H  25    1.4558     6.0219     0.6200     5.8761     4.0699     3.2971 
   H  26    6.0219     1.4558     5.8761     0.6200     5.2588     3.2970 
   H  27    2.0737     4.1039     2.8965     4.5751     0.6200     3.7712 
   H  28    2.6145     4.6687     3.5623     5.2584     0.6200     4.6469 
   H  29    3.2838     4.0882     4.1364     4.8000     0.6201     4.6901 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    3.5056     0.0000 
   H  21    3.3093     4.8209     0.0000 
   H  22    4.8209     3.3093     3.5056     0.0000 
   H  23    1.6658     5.0223     2.8788     5.5440     0.0000 
   H  24    5.0222     1.6657     5.5439     2.8787     6.4035     0.0000 
   H  25    2.8788     5.5440     1.6658     5.0223     1.6658     6.6166 
   H  26    5.5439     2.8788     5.0222     1.6657     6.6166     1.6658 
   H  27    0.6540     2.9451     3.6634     4.6547     2.3197     4.5213 
   H  28    1.2071     3.3606     4.4783     5.4673     2.6729     5.0112 
   H  29    1.8283     2.6911     4.8418     5.2290     3.4435     4.3565 

              H  25      H  26      H  27      H  28      H  29
              -------------------------------------------------------
   H  25    0.0000 
   H  26    6.4035     0.0000 
   H  27    3.4527     5.1945     0.0000 
   H  28    4.0628     5.8715     0.8768     0.0000 
   H  29    4.6878     5.3942     1.2400     0.8768     0.0000 



ATOMIC CHARGES
   O   1   -0.2923162176
   C   2    0.0324941566
   C   3   -0.0068182443
   C   4   -0.0068182443
   C   5   -0.0166218546
   C   6   -0.0166218546
   C   7   -0.0462657368
   C   8   -0.0533415813
   C   9   -0.0533415813
   C  10   -0.0539922596
   C  11   -0.0539922596
   C  12    0.1612768610
   C  13   -0.0611471541
   C  14   -0.0611471541
   C  15   -0.0611658701
   C  16   -0.0611658701
   C  17   -0.0013703927
   H  18    0.0629668143
   H  19    0.0623812346
   H  20    0.0623812346
   H  21    0.0623621536
   H  22    0.0623621536
   H  23    0.0617765200
   H  24    0.0617765200
   H  25    0.0617762971
   H  26    0.0617762971
   H  27    0.0309320109
   H  28    0.0309320109
   H  29    0.0309320109


BOND ANGLES
   3    2    4  Car  Car  Car    120.001
   3    2   12  Car  Car   C2    119.998
   4    2   12  Car  Car   C2    120.001
   2    3    5  Car  Car  Car    119.998
   2    3    8  Car  Car  Car    119.116
   5    3    8  Car  Car  Car    120.886
   2    4    6  Car  Car  Car    120.001
   2    4    9  Car  Car  Car    119.113
   6    4    9  Car  Car  Car    120.886
   3    5    7  Car  Car  Car    119.998
   3    5   10  Car  Car  Car    120.882
   7    5   10  Car  Car  Car    119.120
   4    6    7  Car  Car  Car    120.001
   4    6   11  Car  Car  Car    120.882
   7    6   11  Car  Car  Car    119.118
   5    7    6  Car  Car  Car    120.001
   5    7   18  Car  Car   HC    119.998
   6    7   18  Car  Car   HC    120.001
   3    8   13  Car  Car  Car    119.554
   3    8   19  Car  Car   HC    120.221
  13    8   19  Car  Car   HC    120.225
   4    9   14  Car  Car  Car    119.554
   4    9   20  Car  Car   HC    120.230
  14    9   20  Car  Car   HC    120.216
   5   10   15  Car  Car  Car    119.563
   5   10   21  Car  Car   HC    120.216
  15   10   21  Car  Car   HC    120.221
   6   11   16  Car  Car  Car    119.563
   6   11   22  Car  Car   HC    120.226
  16   11   22  Car  Car   HC    120.211
   1   12    2   O2   C2  Car    120.001
   1   12   17   O2   C2   C3    120.001
   2   12   17  Car   C2   C3    119.998
   8   13   15  Car  Car  Car    119.560
   8   13   23  Car  Car   HC    120.215
  15   13   23  Car  Car   HC    120.225
   9   14   16  Car  Car  Car    119.560
   9   14   24  Car  Car   HC    120.215
  16   14   24  Car  Car   HC    120.225
  10   15   13  Car  Car  Car    119.555
  10   15   25  Car  Car   HC    120.220
  13   15   25  Car  Car   HC    120.225
  11   16   14  Car  Car  Car    119.555
  11   16   26  Car  Car   HC    120.220
  14   16   26  Car  Car   HC    120.225
  12   17   27   C2   C3   HC     90.004
  12   17   28   C2   C3   HC    179.974
  12   17   29   C2   C3   HC     90.001
  27   17   28   HC   C3   HC     90.000
  27   17   29   HC   C3   HC    179.974
  28   17   29   HC   C3   HC     89.995


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