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1-methoxy-2-phenyl-benzene
1-methoxy-2-phenyl-benzene ID: AN-24099
CAS:86-26-0
Supplier:AN PharmaTech Co Ltd

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SMILES:O(c1c(c2ccccc2)cccc1)C	6835
FORMULA: C13H12O
MASS: 184.2338
EXACT MASS: 184.0888150
INTERATOMIC DISTANCES

              O   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   C   2    1.7321     0.0000 
   C   3    2.0000     1.0000     0.0000 
   C   4    1.0000     1.0001     1.7321     0.0000 
   C   5    2.6458     1.0000     1.7320     1.7321     0.0000 
   C   6    1.7320     1.7321     1.0001     2.0000     2.6458     0.0000 
   C   7    3.0000     1.7320     1.0000     2.6458     2.0000     1.7321 
   C   8    1.7320     1.7321     2.6458     1.0000     2.0000     3.0000 
   C   9    3.0000     1.7320     2.6457     2.0000     1.0000     3.4641 
   C  10    2.6458     2.0000     3.0000     1.7321     1.7320     3.6056 
   C  11    2.6457     2.6458     1.7321     3.0000     3.4641     1.0000 
   C  12    3.6056     2.6457     1.7320     3.4641     3.0000     2.0000 
   C  13    3.4641     3.0000     2.0000     3.6056     3.6055     1.7321 
   C  14    1.0000     2.6458     3.0000     1.7320     3.4641     2.6457 
   H  15    3.1408     1.4157     1.8396     2.2901     0.6200     2.8292 
   H  16    1.2347     1.8397     1.4158     1.7732     2.8292     0.6200 
   H  17    3.3533     1.8396     1.4157     2.8292     1.7732     2.2901 
   H  18    1.8397     2.2901     3.1408     1.4158     2.6200     3.3533 
   H  19    3.6200     2.2900     3.1407     2.6200     1.4158     4.0130 
   H  20    3.1408     2.6200     3.6200     2.2901     2.2901     4.2101 
   H  21    2.8292     3.1408     2.2901     3.3533     4.0130     1.4158 
   H  22    4.2100     3.1407     2.2900     4.0130     3.3533     2.6200 
   H  23    4.0131     3.6200     2.6200     4.2101     4.2100     2.2901 
   H  24    1.1766     2.9083     3.0634     2.1114     3.8121     2.5121 
   H  25    1.6199     3.2380     3.6200     2.2900     4.0130     3.2379 
   H  26    1.1766     2.5121     3.0634     1.5200     3.1995     2.9083 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    3.4641     0.0000 
   C   9    3.0000     1.7321     0.0000 
   C  10    3.6055     1.0001     1.0000     0.0000 
   C  11    2.0000     4.0000     4.3589     4.5826     0.0000 
   C  12    1.0000     4.3589     4.0000     4.5826     1.7321     0.0000 
   C  13    1.7320     4.5826     4.5826     5.0000     1.0001     1.0000 
   C  14    4.0000     2.0000     3.6055     3.0000     3.4641     4.5826 
   H  15    1.7732     2.6200     1.4158     2.2900     3.5192     2.7431 
   H  16    2.2901     2.7431     3.5192     3.4849     1.4158     2.6200 
   H  17    0.6200     3.5192     2.7431     3.4849     2.6200     1.4158 
   H  18    4.0130     0.6200     2.2901     1.4158     4.3433     4.8708 
   H  19    3.3533     2.2901     0.6200     1.4157     4.8708     4.3433 
   H  20    4.2100     1.4158     1.4158     0.6200     5.1927     5.1927 
   H  21    2.6200     4.3433     4.8708     5.0104     0.6200     2.2901 
   H  22    1.4158     4.8708     4.3433     5.0104     2.2901     0.6200 
   H  23    2.2901     5.1927     5.1927     5.6200     1.4158     1.4158 
   H  24    4.0478     2.5557     4.0750     3.5505     3.1995     4.5067 
   H  25    4.6200     2.3715     4.0601     3.3533     4.0130     5.1927 
   H  26    4.0477     1.4955     3.1879     2.4825     3.8121     4.7390 

              C  13      C  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    4.3589     0.0000 
   H  15    3.4849     4.0130     0.0000 
   H  16    2.2901     2.0699     3.1269     0.0000 
   H  17    2.2900     4.3433     1.3800     2.8059     0.0000 
   H  18    5.0104     1.7732     3.2400     3.0000     4.1077     0.0000 
   H  19    5.0104     4.2100     1.6200     4.1077     3.0000     2.8059 
   H  20    5.6200     3.3533     2.8059     4.0601     4.0601     1.6200 
   H  21    1.4158     3.5191     4.1077     1.6200     3.2400     4.6200 
   H  22    1.4157     5.1927     3.0000     3.2400     1.6200     5.4053 
   H  23    0.6200     4.8708     4.0601     2.8059     2.8059     5.6083 
   H  24    4.1517     0.6200     4.3170     1.8960     4.4626     2.3825 
   H  25    4.9340     0.6200     4.5801     2.6457     4.9591     2.0000 
   H  26    4.6403     0.6200     3.7869     2.3963     4.3107     1.1752 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    1.6199     0.0000 
   H  21    5.4053     5.6083     0.0000 
   H  22    4.6200     5.6083     2.8059     0.0000 
   H  23    5.6083     6.2400     1.6200     1.6199     0.0000 
   H  24    4.6900     3.9391     3.1552     5.1259     4.6147     0.0000 
   H  25    4.6468     3.6200     4.0130     5.8049     5.4271     0.8768 
   H  26    3.7711     2.7824     3.9474     5.3312     5.1887     1.2399 

              H  25      H  26
              ----------------------
   H  25    0.0000 
   H  26    0.8768     0.0000 



ATOMIC CHARGES
   O   1   -0.4945023860
   C   2    0.0237808000
   C   3   -0.0143936636
   C   4    0.1277633104
   C   5   -0.0505335224
   C   6   -0.0539154266
   C   7   -0.0539154266
   C   8   -0.0193464903
   C   9   -0.0609589931
   C  10   -0.0582677371
   C  11   -0.0611826668
   C  12   -0.0611826668
   C  13   -0.0617225810
   C  14    0.0788142096
   H  15    0.0624761391
   H  16    0.0623631338
   H  17    0.0623631338
   H  18    0.0654194216
   H  19    0.0617788769
   H  20    0.0618712520
   H  21    0.0617760842
   H  22    0.0617760842
   H  23    0.0617585856
   H  24    0.0659935097
   H  25    0.0659935097
   H  26    0.0659935097


BOND ANGLES
   4    1   14  Car   O3   C3    119.999
   3    2    4  Car  Car  Car    119.998
   3    2    5  Car  Car  Car    120.001
   4    2    5  Car  Car  Car    120.001
   2    3    6  Car  Car  Car    119.998
   2    3    7  Car  Car  Car    120.001
   6    3    7  Car  Car  Car    120.001
   1    4    2   O3  Car  Car    120.001
   1    4    8   O3  Car  Car    120.001
   2    4    8  Car  Car  Car    119.998
   2    5    9  Car  Car  Car    120.001
   2    5   15  Car  Car   HC    119.998
   9    5   15  Car  Car   HC    120.002
   3    6   11  Car  Car  Car    119.998
   3    6   16  Car  Car   HC    120.000
  11    6   16  Car  Car   HC    120.002
   3    7   12  Car  Car  Car    120.001
   3    7   17  Car  Car   HC    119.998
  12    7   17  Car  Car   HC    120.002
   4    8   10  Car  Car  Car    119.998
   4    8   18  Car  Car   HC    120.002
  10    8   18  Car  Car   HC    120.000
   5    9   10  Car  Car  Car    120.001
   5    9   19  Car  Car   HC    120.002
  10    9   19  Car  Car   HC    119.998
   8   10    9  Car  Car  Car    120.001
   8   10   20  Car  Car   HC    119.998
   9   10   20  Car  Car   HC    120.001
   6   11   13  Car  Car  Car    119.998
   6   11   21  Car  Car   HC    120.002
  13   11   21  Car  Car   HC    120.000
   7   12   13  Car  Car  Car    120.001
   7   12   22  Car  Car   HC    120.002
  13   12   22  Car  Car   HC    119.998
  11   13   12  Car  Car  Car    120.001
  11   13   23  Car  Car   HC    119.998
  12   13   23  Car  Car   HC    120.001
   1   14   24   O3   C3   HC     90.001
   1   14   25   O3   C3   HC    179.974
   1   14   26   O3   C3   HC     89.999
  24   14   25   HC   C3   HC     90.000
  24   14   26   HC   C3   HC    179.974
  25   14   26   HC   C3   HC     90.000


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