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1-(4-benzylphenyl)ethanone
1-(4-benzylphenyl)ethanone ID: AN-47612
CAS:782-92-3
Supplier:AN PharmaTech Co Ltd

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SMILES:O=C(c1ccc(Cc2ccccc2)cc1)C	258457
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    4.5826     0.0000 
   C   3    3.6055     1.0000     0.0000 
   C   4    5.0000     1.0000     1.7320     0.0000 
   C   5    3.4641     1.7320     1.0000     2.6457     0.0000 
   C   6    3.0000     1.7320     1.0000     2.0000     1.7320     0.0000 
   C   7    1.7320     3.0000     2.0000     3.6055     1.7320     1.7320 
   C   8    2.6457     2.6457     1.7320     3.4641     1.0000     2.0000 
   C   9    2.0000     2.6457     1.7320     3.0000     2.0000     1.0000 
   C  10    4.5826     1.7321     2.0000     1.0001     3.0000     1.7321 
   C  11    6.0000     1.7320     2.6457     1.0000     3.4641     3.0000 
   C  12    5.2915     2.6458     3.0000     1.7321     4.0000     2.6458 
   C  13    6.5574     2.6458     3.4641     1.7321     4.3589     3.6056 
   C  14    1.0000     4.0000     3.0000     4.5826     2.6457     2.6457 
   C  15    6.2450     3.0000     3.6056     2.0000     4.5826     3.4641 
   C  16    1.7320     4.5826     3.6055     5.2915     3.0000     3.4641 
   H  17    5.1957     0.6200     1.5967     1.0812     2.1829     2.3451 
   H  18    4.6339     0.6200     1.0812     1.5968     1.4155     2.0295 
   H  19    4.0130     1.8396     1.4157     2.8291     0.6200     2.2900 
   H  20    3.3533     1.8397     1.4158     1.7733     2.2901     0.6201 
   H  21    2.8291     3.1407     2.2900     4.0130     1.4158     2.6199 
   H  22    1.7733     3.1408     2.2901     3.3533     2.6200     1.4158 
   H  23    3.9755     1.8397     1.7733     1.4158     2.7431     1.2347 
   H  24    6.3328     1.8397     2.8292     1.4158     3.5191     3.3533 
   H  25    5.2100     3.1408     3.3533     2.2901     4.3433     2.8292 
   H  26    7.1725     3.1408     4.0131     2.2901     4.8708     4.2101 
   H  27    6.7056     3.6200     4.2100     2.6200     5.1927     4.0130 
   H  28    2.1114     4.1339     3.1879     4.9081     2.4825     3.1995 
   H  29    2.2900     5.0104     4.0601     5.7744     3.3533     4.0130 
   H  30    1.5200     5.0675     4.0750     5.7166     3.5505     3.8121 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.0000     0.0000 
   C   9    1.0000     1.7320     0.0000 
   C  10    3.4641     3.6056     2.6458     0.0000 
   C  11    4.5826     4.3589     4.0000     1.7321     0.0000 
   C  12    4.3589     4.5826     3.4641     1.0000     2.0000     0.0000 
   C  13    5.2915     5.1962     4.5826     2.0000     1.0001     1.7320 
   C  14    1.0000     1.7320     1.7320     4.3589     5.5678     5.1962 
   C  15    5.1962     5.2915     4.3589     1.7320     1.7321     1.0000 
   C  16    1.7320     2.0000     2.6457     5.1962     6.2450     6.0828 
   H  17    3.5889     3.1512     3.2657     2.0295     1.4155     2.8113 
   H  18    2.9561     2.4059     2.8113     2.3452     2.1829     3.2657 
   H  19    2.2900     1.4158     2.6199     3.3533     3.5191     4.3433 
   H  20    2.2901     2.6200     1.4158     1.2347     2.7431     2.0699 
   H  21    1.4157     0.6200     2.2900     4.2100     4.8707     5.1927 
   H  22    1.4158     2.2901     0.6201     2.8292     4.3433     3.5191 
   H  23    2.9436     3.2069     2.0699     0.6200     2.2901     1.4158 
   H  24    4.8212     4.4726     4.3433     2.2901     0.6200     2.6200 
   H  25    4.4726     4.8212     3.5192     1.4157     2.6200     0.6200 
   H  26    5.8809     5.7415     5.1927     2.6200     1.4158     2.2901 
   H  27    5.7415     5.8808     4.8708     2.2900     2.2901     1.4158 
   H  28    1.5200     1.4956     2.5121     4.9156     5.8323     5.8449 
   H  29    2.2900     2.3716     3.2379     5.7415     6.7055     6.6486 
   H  30    2.1114     2.5558     2.9083     5.5322     6.6898     6.3723 

              C  13      C  14      C  15      C  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    6.2450     0.0000 
   C  15    1.0000     6.0828     0.0000 
   C  16    7.0000     1.0000     6.9282     0.0000 
   H  17    2.4059     4.5875     2.9561     5.1245     0.0000 
   H  18    3.1513     3.9399     3.5889     4.3997     0.7971     0.0000 
   H  19    4.4726     3.1407     4.8212     3.3533     2.1355     1.3413 
   H  20    3.2069     3.1408     2.9435     4.0130     2.3980     2.2860 
   H  21    5.7415     1.8396     5.8808     1.7732     3.5955     2.8161 
   H  22    4.8212     1.8397     4.4726     2.8292     3.7574     3.3700 
   H  23    2.6200     3.7980     2.2901     4.6695     2.2860     2.3981 
   H  24    1.4158     5.8193     2.2901     6.4222     1.3414     2.1356 
   H  25    2.2900     5.2330     1.4158     6.1647     3.3699     3.7574 
   H  26    0.6200     6.8428     1.4158     7.5792     2.8161     3.5956 
   H  27    1.4157     6.6018     0.6200     7.4716     3.5650     4.2080 
   H  28    6.6344     1.1766     6.6400     0.6200     4.6468     3.8966 
   H  29    7.4970     1.6199     7.4716     0.6200     5.5225     4.7686 
   H  30    7.3996     1.1766     7.2581     0.6200     5.6300     4.9295 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    2.8059     0.0000 
   H  21    1.6200     3.2400     0.0000 
   H  22    3.2400     1.6200     2.8059     0.0000 
   H  23    3.1864     0.6582     3.8242     2.2146     0.0000 
   H  24    3.4641     3.1864     4.9340     4.7432     2.8059     0.0000 
   H  25    4.7431     2.2145     5.4399     3.4641     1.6199     3.2400 
   H  26    4.9340     3.8242     6.2700     5.4400     3.2400     1.6200 
   H  27    5.4399     3.4641     6.4759     4.9340     2.8059     2.8059 
   H  28    2.7824     3.7870     1.1752     2.8250     4.4310     5.9661 
   H  29    3.6200     4.5801     2.0000     3.4457     5.2330     6.8428 
   H  30    3.9390     4.3170     2.3825     2.9659     4.9744     6.9039 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    2.8059     0.0000 
   H  27    1.6200     1.6199     0.0000 
   H  28    5.9861     7.1968     7.2051     0.0000 
   H  29    6.7522     8.0643     8.0260     0.8768     0.0000 
   H  30    6.3987     7.9915     7.7784     1.2399     0.8768     0.0000 




ATOMIC CHARGES
   O   1   -0.2923558544
   C   2   -0.0024126366
   C   3   -0.0430224067
   C   4   -0.0430601403
   C   5   -0.0575980029
   C   6   -0.0575980029
   C   7    0.0171277961
   C   8   -0.0510088195
   C   9   -0.0510088195
   C  10   -0.0582591665
   C  11   -0.0582591665
   C  12   -0.0614917098
   C  13   -0.0614917098
   C  14    0.1601131052
   C  15   -0.0617414701
   C  16   -0.0014099968
   H  17    0.0361414385
   H  18    0.0361414385
   H  19    0.0620575151
   H  20    0.0620575151
   H  21    0.0624580268
   H  22    0.0624580268
   H  23    0.0620384974
   H  24    0.0620384974
   H  25    0.0617665630
   H  26    0.0617665630
   H  27    0.0617583564
   H  28    0.0309315209
   H  29    0.0309315209
   H  30    0.0309315209


BOND ANGLES
   3    2    4  Car   C3  Car    120.001
   3    2   17  Car   C3   HC    160.004
   3    2   18  Car   C3   HC     79.997
   4    2   17  Car   C3   HC     79.995
   4    2   18  Car   C3   HC    160.002
  17    2   18   HC   C3   HC     80.007
   2    3    5   C3  Car  Car    120.001
   2    3    6   C3  Car  Car    120.001
   5    3    6  Car  Car  Car    119.999
   2    4   10   C3  Car  Car    120.001
   2    4   11   C3  Car  Car    120.001
  10    4   11  Car  Car  Car    119.998
   3    5    8  Car  Car  Car    120.001
   3    5   19  Car  Car   HC    119.998
   8    5   19  Car  Car   HC    120.002
   3    6    9  Car  Car  Car    120.001
   3    6   20  Car  Car   HC    120.002
   9    6   20  Car  Car   HC    119.997
   8    7    9  Car  Car  Car    119.999
   8    7   14  Car  Car   C2    120.001
   9    7   14  Car  Car   C2    120.001
   5    8    7  Car  Car  Car    120.001
   5    8   21  Car  Car   HC    120.002
   7    8   21  Car  Car   HC    119.998
   6    9    7  Car  Car  Car    120.001
   6    9   22  Car  Car   HC    119.997
   7    9   22  Car  Car   HC    120.002
   4   10   12  Car  Car  Car    120.001
   4   10   23  Car  Car   HC    119.998
  12   10   23  Car  Car   HC    120.001
   4   11   13  Car  Car  Car    119.998
   4   11   24  Car  Car   HC    120.002
  13   11   24  Car  Car   HC    120.000
  10   12   15  Car  Car  Car    120.001
  10   12   25  Car  Car   HC    119.998
  15   12   25  Car  Car   HC    120.002
  11   13   15  Car  Car  Car    120.001
  11   13   26  Car  Car   HC    119.998
  15   13   26  Car  Car   HC    120.001
   1   14    7   O2   C2  Car    120.001
   1   14   16   O2   C2   C3    119.999
   7   14   16  Car   C2   C3    120.001
  12   15   13  Car  Car  Car    120.001
  12   15   27  Car  Car   HC    120.002
  13   15   27  Car  Car   HC    119.998
  14   16   28   C2   C3   HC     90.001
  14   16   29   C2   C3   HC    179.974
  14   16   30   C2   C3   HC     89.999
  28   16   29   HC   C3   HC     90.000
  28   16   30   HC   C3   HC    179.974
  29   16   30   HC   C3   HC     90.000


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